The rovibrational spectrum of the water molecule is the crown jewel of high-resolution molecular spectroscopy. While its significance in numerous scientific and engineering applications and the challenges behind its interpretation have been well known, the extensive experimental analysis performed for this molecule, from the microwave to the ultraviolet, is admirable. To determine empirical energy levels for H216O, this study utilizes an improved version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) scheme, which now takes into account multiplet constraints and first-principles energy-level splittings. This analysis delivers 19027 empirical energy values, with individual uncertainties and confidence intervals, utilizing 309 290 transition wavenumbers collected from 189 (mostly experimental) data sources. Relying on these empirical, as well as some computed, energies and first-principles intensities, an extensive composite line list, named CW2024, has been assembled. The CW2024 dataset is compared to lines in the canonical HITRAN
Scientific Data is a peer-reviewed open-access journal for descriptions of datasets and research that advances the sharing and reuse of research data. Our primary content-type, the Data Descriptor, combines traditional narrative content with structured descriptions of data to provide a framework for data-sharing to accelerate the pace of scientific discovery. These principles are designed to align with and support the FAIR Principles for scientific data management and stewardship, which declare that research data should be Findable, Accessible, Interoperable and Reusable.
Scientific Data is founded on six key principles
Credit
Scientists who share their data in a FAIR manner deserve appropriate credit and recognition. Publishing at Scientific Data:
Provides citable, peer-reviewed credit for dataset creation.
Grants recognition to researchers who may not qualify for authorship on traditional articles.
Allows publication of valuable datasets that may not be well-suited for traditional research journals.
Reuse
Standardized and detailed descriptions make research data easier to find and reuse. Data Descriptors:
Provide the information needed to interpret, reuse and reproduce data.
Ensure linking to one or more trusted data repositories where data files, code and/or workflows are stored.
Fulfil a significant part of funders' data-management requirements, particularly by demonstrating and promoting the reuse potential of research data.
Quality
If released data are to be truly reusable, critical evaluation is needed to verify experimental rigour and the completeness of their description.
Focused peer-review evaluates the technical quality and completeness of each Data Descriptor and associated datasets.
Standards are upheld by an academic Editorial Board of recognized experts from a broad range of fields.
Editors and referees ensure alignment with community standards.
Discovery
Scientists should be able to easily find datasets that are relevant to their research. Content at Scientific Data:
Is uniformly searchable and discoverable.
Provides validated links to related data-repository records.
Accelerates integrative analyses by helping authors find relevant datasets across a wide range of different data-types.
Open
We believe scientists work best when they can easily connect and collaborate with their peers, so Scientific Data aims to:
Offer transparency in experimental methodology, observation and collection of data.
Use open licences that allow for modifications and derivative works.
Break down barriers to interdisciplinary research — facilitating understanding, connectivity and collaboration.
Ensure all interested parties — scientists, policy-makers, NGOs, companies, funders and the public — can find, access, understand and reuse the data they need.
Service
Scientific Data is committed to providing excellent service to both authors and readers.
Authors can deposit datasets in figshare or Dryad during submission, ensuring that datasets can be rapidly peer-reviewed, even when repositories do not exist for the authors’ specific data-type(s).
The technology and experience of the Nature Research provides powerful searching of, linking to and visualization of content.
Tóbiás, R., Diouf, M.L., Cozijn, F.M.J., Wim Ubachs and Attila G. Császár,
All paths lead to hubs in the spectroscopic networks of water isotopologues H216O and H218O,
Communications Chemistry, 2024, Volume 7, Pages 34,
DOI: 10.1038/s42004-024-01103-8, https://doi.org/10.1038/s42004-024-01103-8.
Annotation
Network theory has fundamentally transformed our comprehension of complex systems, catalyzing significant advances across various domains of science and technology. In spectroscopic networks, hubs are the quantum states involved in the largest number of transitions. Here, utilizing network paths probed via precision metrology, absolute energies have been deduced, with at least 10-digit accuracy, for almost 200 hubs in the experimental spectroscopic networks of H216O and H218O. These hubs, lying on the ground vibrational states of both species and the bending fundamental of H216O, are involved in tens of thousands of observed transitions. Relying on the same hubs and other states, benchmark-quality line lists have been assembled, which supersede and improve, by three orders of magnitude, the accuracy of the massive amount of data reported in hundreds of papers dealing with Doppler-limited spectroscopy. Due to the omnipresence of water, these ultraprecise line lists could be applied to calibrate high-resolution spectra and serve ongoing and upcoming space missions.
Communications Chemistry is an open access journal from Nature Portfolio publishing high-quality research, reviews and commentary in all areas of the chemical sciences. Research papers published by the journal represent significant advances bringing new chemical insight to a specialized area of research. We also aim to provide a community forum for issues of importance to all chemists, regardless of sub-discipline.
Scope includes, but is not limited to, the core subject areas of analytical, inorganic, organic, physical and materials chemistry, and covers the broad spectrum of chemical research including chemical biology, catalysis, computational chemistry, energy materials, green chemistry, environmental chemistry, medicinal chemistry, polymer chemistry, supramolecular chemistry, chemical nanoscience and surface chemistry. We also consider submissions from adjacent research fields where the central advance of the study is of interest to chemists, for example biochemistry, chemical engineering, materials science and nanoscience.
The submission and review processes are managed by our in-house professional editors supported by our Editorial Board Members, who provide technical expertise across the breadth of the chemical sciences. We are committed to rapid dissemination of important research results. Articles are published on a continuous basis with minimal time from acceptance to publication.
S. N. Mikhailenko, E. Karlovets, A. Koroleva, and A. Campargue,
The far infrared absorption spectrum of D216O, D217O, and D218O: Experimental line positions, empirical energy levels and recommended line lists,
Journal of Physical and Chemical Reference Data, 2024, Volume 53, Article 023102,
DOI: 10.1063/5.0202355, https://doi.org/10.1063/5.0202355.
Annotation
The far infrared absorption spectra of D216O, D217O, and D218O are analyzed with improved accuracy and sensitivity in the 50–720 cm−1 range corresponding to the rotational band. Four room-temperature absorption spectra of highly deuterated water vapor were recorded at the SOLEIL synchrotron by high-resolution Fourier transform spectroscopy. Line centers are reported with a typical accuracy of 5 × 10−5 cm−1 for well isolated lines. The combined line list of about 9700 water lines was assigned to about 10 400 transitions of the nine stable water isotopologues (H2XO, HDXO, D2XO, with X = 16, 17, and 18). A total of 2885 transitions of eight bands involving the first five vibrational states were assigned to D216O. Among them, 2057 are newly reported. The obtained set of transition frequencies was merged with literature data to generate a new set of empirical energy levels for the first five vibrational states of D216O. A total of 1089 transitions of the (000)–(000) and (010)–(010) bands were measured for D217O. They were merged with literature sources to derive 724 empirical term values of seven vibrational states, up to 8088 cm−1. 348 D217O levels are newly determined. A set of 1150 transitions belonging to the (000)–(000) and (010)–(010) bands was measured for D218O. 3451 empirical energies of rotation–vibration levels up to 9222 cm−1 were retrieved using our observations and literature sources. The extension and accuracy of the derived empirical energy levels allow us to recommend new line lists with empirically corrected line positions for D216O, D217O, and D218O.
Journal
Journal of Physical and Chemical Reference Data [J. Phys. Chem. Ref. Data], American Institute of Physics,
ISSN: 0047-2689, http://ojps.aip.org/jpcrd/.
Focus and Coverage
Journal of Physical and Chemical Reference Data is published by the American Institute of Physics (AIP) for the National Institute of Standards and Technology (NIST); content is published online daily, collected into quarterly online and printed issues (4 issues per year). The objective of the Journal is to provide critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews of measurement techniques may also be included if they shed light on the accuracy of available data in a technical area. Papers reporting correlations of data or estimation methods are acceptable only if they are based on critical data evaluation and if they produce “reference data”—the best available values for the relevant properties. The journal is not intended as a publication outlet for original experimental measurements such as those normally reported in the primary research literature, nor for review articles of a descriptive or primarily theoretical nature.
One source of contributions to the Journal is The National Standard Reference Data System (NSRDS), which was established in 1963 as a means of coordinating on a national scale the production and dissemination of critically evaluated reference data in the physical sciences. Under the Standard Reference Data Act (Public Law 90-396) the National Institute of Standards and Technology of the U.S. Department of Commerce has the primary responsibility in the Federal Government for providing reliable scientific and technical reference data. The Standard Reference Data Program of NIST coordinates a complex of data evaluation centers, located in university, industrial, and other Government laboratories as well as within NIST, which are engaged in the compilation and critical evaluation of numerical data on physical and chemical properties retrieved from the world scientific literature. The participants in this NIST-sponsored program, together with similar groups under private or other Government support which are pursuing the same ends, compose the National Standard Reference Data System.
The primary focus of the NSRDS is on well-defined physical and chemical properties of well-characterized materials or systems. An effort is made to assess the accuracy of data reported in the primary research literature and to prepare compilations of critically evaluated data which will serve as reliable and convenient reference sources for the scientific and technical community.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Elizabeth R. Guest, Jonathan Tennyson, Sergei N. Yurchenko,
Predicting the rotational dependence of line broadening using machine learning,
Journal of Molecular Spectroscopy, 2024, Volume 401, Article 111901,
DOI: 10.1016/j.jms.2024.111901, https://doi.org/10.1016/j.jms.2024.111901.
Annotation
Correct pressure broadening is essential for modelling radiative transfer in atmospheres, however data are lacking for the many exotic molecules expected in exoplanetary atmospheres. Here we explore modern machine learning methods to mass produce pressure broadening parameters for a large number of molecules in the ExoMol data base. To this end, state-of-the-art machine learning models are used to fit to existing, empirical air-broadening data from the HITRAN database. A computationally cheap method for large-scale production of pressure broadening parameters is developed, which is shown to be reasonably (69%) accurate for unseen active molecules. This method has been used to augment the previously insufficient ExoMol line broadening diet, providing air-broadening data for all ExoMol molecules, so that the ExoMol database has a full and more accurate treatment of line broadening. Suggestions are made for improved air-broadening parameters for species present in atmospheric databases.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Q. Fournier, S. Kassi, D. Mondelain, H. Fleurbaey, R. Georges, A. Campargue,
The water vapor self-continuum absorption at 8.45 µm by optical feedback cavity ring down spectroscopy,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2024, Volume 315, Article 108875,
DOI: 10.1016/j.jqsrt.2023.108875., https://doi.org/10.1016/j.jqsrt.2023.108875..
Annotation
The accurate knowledge of the water vapor absorption in the 10 µm atmospheric window is of strong importance because this spectral range coincides with the maximum black body emission of Earth. Presently, the water vapor self-continuum is measured at the 1185 cm−1 (8.45 µm) spectral point, located in the most transparent interval of the 10 µm window. Measurements are performed at four temperatures ranging from 296 to 308 K using a newly developed Optical Feedback Cavity Ring Down Spectrometer (OF-CRDS). Self-continuum cross-sections, CS, are derived from the pressure dependence of the absorption during pressure ramps of pure water vapor up to 18 mbar. From the quadratic pressure dependence observed for the absorption coefficient at each temperature, we derived the value of the cross-section (CS=0.996(12)×10−22 cm2 molecule−1atm−1 at 296 K) and its temperature dependence. These results are discussed in relation with previous literature measurements available in the 10 µm window. Our cross-section is found about 20% smaller than the MT_CKD_4.1 value and the available experimental works seem to indicate that the MT_CKD_4.1 temperature dependence is overestimated.
https://www.sciencedirect.com/science/article/pii/S002240732300393X
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Василенко И. А., Синица Л. Н., Сердюков В. И.,
Светодиодная Фурье-спектроскопия Н216О в диапазоне 14800–15500 см-1,
Оптика атмосферы и океана, 2024, Volume 37, no. 3, Pages 196–202,
DOI: 10.15372/AOO20240302.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Boris A. Voronin, Jonathan Tennyson, Sergey N. Yurchenko, Tatyana Yu. Chesnokova, Aleksei V. Chentsov, Aleksandr D. Bykov, Maria V. Makarova, Svetlana S. Voronina, Flávio C. Cruz,
The infrared absorption spectrum of radioactive water isotopologue H215O,
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, Volume 311, Article 124007,
DOI: 10.1016/j.saa.2024.124007, https://doi.org/10.1016/j.saa.2024.124007.
Annotation
A room temperature line list for the H215O radioactive isotopologue of the water molecule is computed using the variational nuclear-motion DVR3D program suite and an empirical high-precision potential energy function. The line list consists of rotation-vibrational energies and Einstein-A coefficients, covering a wide spectral range from 0 to 25000 cm−1 and the total angular momenta J up to 30. Estimates of air-broadening coefficients are provided. Experimentally derived energies of H216O, H217O and H218O from the literature are used to provide improved energies for important states with uncertainty estimates for the H215O. A number of the wmost promising spectroscopic ranges for the detection of H215O are proposed. The calculated absorption spectrum should be useful for the study gaseous radioactive water at IR region, determining concentration,
(https://www.sciencedirect.com/science/article/pii/S1386142524001732)
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is a well-established platform for scientific exchange among molecular spectroscopists. The journal aims to publish papers dealing with novel experimental and/or theoretical aspects of molecular and biomolecular spectroscopy. The focus is on fundamental papers that advance the understanding of molecular and biomolecular structure, function, dynamics and interaction with the help of molecular spectroscopy. This includes innovations on the technical side of molecular spectroscopy and on new theoretical approaches for the quantitative calculation and modeling of spectra, as well as highly innovative biomedical spectroscopic techniques with possible applications. From the broad range of spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on the coupling of electron or nuclear magnetic moments.
The journal particularly welcomes manuscripts dealing with:
fundamental aspects of bioanalytical, biomedical, environmental, and atmospheric measurements
novel experimental techniques of molecular spectroscopy (such as surface spectroscopy, non-linear optics, hole-burning spectroscopy, single-molecule studies with new insights, spectroscopy beyond diffraction limit, etc.)
novel theoretical aspects (such as ab-initio theory, modelling of vibrational spectra, etc.)
novel applications in chemistry and photochemistry (such as reaction mechanisms, characterization of intermediates, and ultrafast dynamics, etc.)
methodic advances in chemometric studies based on electronic or vibrational spectroscopy
Criteria for publication in SAA are topicality, novelty, uniqueness, and outstanding quality. Manuscripts describing routine use or minor extensions or modifications of established and/or published methodologies (e.g. standard absorption, emission or scattering measurements; standard chemometry; FRET) are not appropriate for the journal. In addition, manuscripts describing analytical procedures that use established spectroscopic techniques, such as the quantitative determination of pharmaceutical compounds with optical techniques or the characterization of compounds with optical techniques in the course of a chemical or biochemical synthesis, will not be accepted for publication, even if they appear new or improved with respect to procedures previously used.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
E.V. Karlovets, S.N. Mikhailenko, A.O. Koroleva, A. Campargue,
Water vapor absorption spectroscopy and validation tests of databases in the far-infrared (50–720 cm−1). Part 2: H217O and HD17O,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2024, Volume 314, Article 108829,
DOI: 10.1016/j.jqsrt.2023.108829, https://doi.org/10.1016/j.jqsrt.2023.108829.
Annotation
The present work is the second part of our systematic study of the absorption spectrum of the water vapor isotopologues by high resolution (≈ 0.001 cm−1) Fourier transform spectroscopy in the far infrared (50–721 cm−1). The room temperature spectra were recorded at the AILES beam line of the SOLEIL synchrotron with an absorption pathlength of 151.75 m. Here, we consider three spectra of a water vapor sample highly enriched in 17O. Line parameters retrieved from the three spectra were combined in a global list of 4432 water lines (assigned to 4651 transitions). The spectral calibration based on a statistical matching with about 370 accurate reference line positions of H216O allows for line center determinations with an accuracy of 5×10−5 cm−1 for well isolated lines of intermediate intensity. Six water isotopologues (H218O, H216O, H217O, HD18O, HD16O, and HD17O) were found to contribute to the spectrum. 460 and 99 of the measured H217O and HD17O transitions are newly observed by absorption spectroscopy. 69 H217O and 20 HD17O energy values of the ground (000) and first excited (010) states are newly determined. The present set of measured H217O line positions is combined with 24 literature sources to provide a list of 821 empirical energies for the first five vibrational states – (000), (010), (020), (100), and (001) – using the RITZ principle. A set of 332 rotational energies of the (000) and (010) states of HD17O is determined by merging the 465 HD17O transitions measured in the present study to eight literature sources.
(https://www.sciencedirect.com/science/article/pii/S0022407323003473)
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Svatopluk Civiš, Adam Pastorek. Martin Ferus, Sergei N. Yurchenko, Noor-Ines Boudjema,
Infrared Spectra of Small Radicals for Exoplanetary Spectroscopy: OH, NH, CN and CH: The State of Current Knowledge,
Molecules, 2023, Volume 28, Issue 8, Pages 3362,
DOI: 10.3390/molecules28083362, https://doi.org/10.1016/0022-2852(92)90235-G.
Annotation
Existence of linear polarization, formed by anisotropic scattering in the photosphere, has been demonstrated observationally as well as theoretically and is called second solar spectrum (SSS). The SSS is distinguished by its structure, which is rich in terms of information. In order to analyze the SSS, it is necessary to evaluate the (de)polarizing effect of isotropic collisions between CN solar molecules and electrons or neutral hydrogen atoms. This work is dedicated to calculations of the polarization transfer rates associated with CN–electron isotropic collisions. We show that usual rates serve as a proxy for polarization transfer rates. Then, we take advantage of available usual excitation collisional rates obtained via sophisticated quantum methods in order to derive the polarization transfer rates for the X2Σ+– B2Σ+ (violet) and X2Σ+–A2Π (red) systems of CN. Our approach is based on the infinite order sudden (IOS) approximation and can be applied for other solar molecules. We discuss the effectiveness of collisions with electrons on the SSS of the CN lines. Our results contribute to reducing the degree of complication in modeling the formation of the SSS of CN.
Molecules (ISSN 1420-3049; CODEN: MOLEFW) is the leading international, peer-reviewed open access journal of synthetic organic chemistry and natural product chemistry. Molecules is published monthly online by MDPI.
Rapid publication: manuscripts are peer-reviewed and a first decision provided to authors approximately 22 days after submission; acceptance to publication is undertaken in 7 days (median values for papers published in this journal in 2015).
MDPI (Multidisciplinary Digital Publishing Institute) is an academic open-access publisher with headquarters in Basel, Switzerland. Additional offices are located in Beijing and Wuhan (China) as well as in Barcelona (Spain). MDPI publishes 150 diverse peer-reviewed, scientific, open access, electronic journals, including Molecules (launched in 1996; Impact Factor 2.416), the International Journal of Molecular Sciences (launched in 2000; Impact Factor 2.862), Sensors (launched in 2001; Impact Factor 2.245), Marine Drugs (launched in 2003; Impact Factor 2.853), Energies (launched in 2008; Impact Factor 2.072), theInternational Journal of Environmental Research and Public Health (launched in 2004; Impact Factor 2.063), Viruses (launched in 2009; Impact Factor 3.353), Remote Sensing (launched in 2009; Impact Factor 3.180), Toxins (launched in 2009; Impact Factor 2.938) and Nutrients (launched in 2009; Impact Factor 3.270). Our publishing activities are supported by more than 9,900 active scientists and academic editors on our journals' international editorial boards, including several Nobelists. More than 187,500 individual authors have already published with MDPI. MDPI.com receives more than 4.2 million monthly webpage views.
Василенко И. А., Науменко О. В., Horneman V.-M..,
Экспертный список линий поглощения молекулы 32S16O2 в диапазоне 0–4200 см-1,
Atmospheric and Oceanic Optics, 2023, Volume 36, Issue 01, Pages 5–11,
DOI: 10.15372/AOO20230101, https://doi.org/10.1134/S1024856020050188.
Annotation
A highly accurate and detailed expert list of absorption lines of the 32SO2 molecule in the range 0–4200 cm−1 has been created. The line centers in the expert list are determined from the experimental and calculated by the effective Hamiltonian energy levels, and the intensities are mainly variational data. The list contains 549200 vibrational-rotational transitions for 22 bands. The obtained centers and line intensities are compared in detail with the HITRAN2016 database and the AMES empirical list. Comparison with experimental data also shows that the accuracy of the variational calculation of the intensities of the spectral lines of the 32SO2 molecule depends on the vibrational quantum numbers.
Journal
Atmospheric and Oceanic Optics [Atmos.Oceanic Optics], Наука,
ISSN: 0235-6880, http://ao.iao.ru/en/home/.
Atmospheric and Oceanic Optics is the English edition of the Russian monthly academic journal Optika Atmosfery i Okeana translated and published by the Institute of Atmospheric Optics.
The Atmospheric and Oceanic Optics presents experimental and theoretical articles relevant to a wide range of problems of atmospheric and ocean optics, ecology, and Earth's climate. The journal's coverage includes:
- scattering and transfer of optical waves,
- spectroscopy of atmospheric gases,
- turbulent and nonlinear optical phenomena,
- adaptive optics,
- remote (ground-based, airborne, and spaceborne) sensing of the atmosphere and the surface,
- methods for solution of inverse problems,
- new equipment for optical investigations,
- development of computer programs and databases for optical studies.
Specialized issues of the journal regularly present proceedings of regional and international scientific conferences and meetings, such as Siberian Aerosols and Atomic and Molecular Pulsed Lasers (AMPL). Various topical issues are devoted to studies of atmospheric ozone, adaptive, nonlinear, and coherent optics, regional climate-ecological monitoring, and other subjects.
A.O. Koroleva, S.N. Mikhailenko, S. Kassi, A. Campargue,
Frequency comb-referenced cavity ring-down spectroscopy of natural water between 8041 and 8633 cm−1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2023, Volume 298, Article 108489,
DOI: 10.1016/j.jqsrt.2023.108489., https://doi.org/10.1016/j.jqsrt.2023.108489..
Annotation
The 1.25 µm atmospheric transparency window is of importance for a number of atmospheric applications. As a continuation of our previous works on the improvement of water vapor line parameters in the near infrared, the room temperature absorption spectrum of water vapor in natural isotopic abundance is recorded with unprecedented sensitivity between 8041 and 8633 cm−1, using comb-referenced cavity ring-down spectroscopy. The line positions and intensities of more than 5400 lines were retrieved. Their intensities range between 3.6 × 10−30 and 1.5 × 10−22 cm/molecule. The high sensitivity and low noise level of the recordings (αmin≈ 10−11 cm−1) allow for measuring more than 1600 new lines and determine their positions with an accuracy of about 10−4 cm−1 in the case of isolated features. The rovibrational assignments were performed using known experimental energy levels and calculated spectra based on variational calculations by Schwenke and Partridge. The final line list is assigned to more than 5400 transitions of the first six water isotopologues (H218O, H216O, H217O, HD18O, HD16O, and HD17O). The measured line positions allow to determine the energy of 79 new levels of H218O, H216O, H217O, and HD16O to correct 139 previously reported term values. Although a good agreement is generally observed, the comparison to the HITRAN2020 spectroscopic database and to the W2020 transition frequencies reveals a number of discrepancies both for line positions and line intensities. The lack of traceability of some HITRAN line parameters and some biases in the derivation procedure of the W2020 energy levels are confirmed in the studied range. Validation tests of the theoretical values of the line intensities against measured values show both band-by-band variations of the deviations on the order of a few % and line-by-line fluctuations within a given band.
(https://www.sciencedirect.com/science/article/pii/S0022407323000079)
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Adrian Hjältén, Aleksandra Foltynowicz, Ibrahim Sadiek,
Line positions and intensities of the ν1 band of 12CH3I using mid-infrared optical frequency comb Fourier transform spectroscopy,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2023, Volume 306, Article 108646,
DOI: 10.1016/j.jqsrt.2023.108646, https://doi.org/10.1016/j.jqsrt.2023.108646.
Annotation
(https://www.sciencedirect.com/science/article/pii/S0022407323001644)
We present a new spectral analysis of the ν1 and ν3+ν1−ν3 bands of 12CH3I around 2971 cm−1 based on a high-resolution spectrum spanning from 2800 cm−1 to 3160 cm−1, measured using an optical frequency comb Fourier transform spectrometer. From this spectrum, we previously assigned the ν4 and ν3+ν4−ν3 bands around 3060 cm−1 using PGOPHER, and the line list was incorporated in the HITRAN database. Here, we treat the two fundamental bands, ν1 and ν4, together with the perturbing states, 2ν2+ν3 and ν2+2ν6±2, as a four-level system connected via Coriolis and Fermi interactions. A similar four-level system is assumed to connect the two ν3+ν1−ν3 and ν3+ν4−ν3 hot bands, which appear due to the population of the low-lying ν3 state at room temperature, with the 2ν2+2ν3 and ν2+ν3+2ν6±2 perturbing states. This spectroscopic treatment provides a good global agreement of the simulated spectra with experiment, and hence accurate line lists and band parameters of the four connected vibrational states in each system. It also allows revisiting the analysis of the ν4 and ν3+ν4−ν3 bands, which were previously treated as separate bands, not connected to their ν1 and ν3+ν1−ν3 counterparts. Overall, we assign 4665 transitions in the fundamental band system, with an average error of 0.00071 cm−1, a factor of two better than earlier work on the ν1 band using conventional Fourier transform infrared spectroscopy. The ν1 band shows hyperfine splitting, resolvable for transitions with J ≤ 2 × K. Finally, the spectral intensities of 65 lines of the ν1 band and 7 lines of the ν3+ν1−ν3 band are reported for the first time using the Voigt line shape as a model in multispectral fitting. The reported line lists and intensities will serve as a reference for high-resolution molecular spectroscopic databases, and as a basis for line selection in future monitoring applications of CH3I.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Mattia Melosso, Ningjing Jiang, Jürgen Gauss, Cristina Puzzarini,
Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis,
The Journal of Chemical Physics, 2023, Volume 158, Article 174310,
DOI: 10.1063/5.0148810, https://doi.org/10.1063/5.0148810.
Annotation
Despite their chemical simplicity, the spectroscopic investigation of light hydrides, such as hydrogen sulfide, is challenging due to strong hyperfine interactions and/or anomalous centrifugal-distortion effects. Several hydrides have already been detected in the interstellar medium, and the list includes H2S and some of its isotopologues. Astronomical observation of isotopic species and, in particular, those bearing deuterium is important to gain insights into the evolutionary stage of astronomical objects and to shed light on interstellar chemistry. These observations require a very accurate knowledge of the rotational spectrum, which is so far limited for mono-deuterated hydrogen sulfide, HDS. To fill this gap, high-level quantum-chemical calculations and sub-Doppler measurements have been combined for the investigation of the hyperfine structure of the rotational spectrum in the millimeter- and submillimeter-wave region. In addition to the determination of accurate hyperfine parameters, these new measurements together with the available literature data allowed us to extend the centrifugal analysis using a Watson-type Hamiltonian and a Hamiltonian-independent approach based on the Measured Active Ro-Vibrational Energy Levels (MARVEL) procedure. The present study thus permits to model the rotational spectrum of HDS from the microwave to far-infrared region with great accuracy, thereby accounting for the effect of the electric and magnetic interactions due to the deuterium and hydrogen nuclei.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Andrea Pietropolli Charmet, Paolo Stoppa, Alessandra De Lorenzi, Mattia Melosso, Andrè Achilli, Luca Dore, Cristina Puzzarini, Elisabetta Canè, Filippo Tamassia,
Computational, rotational and ro-vibrational experimental investigation of monodeuterated chloromethane,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2023, Volume 305, Article 108624,
DOI: 10.1016/j.jqsrt.2023.108624, https://doi.org/10.1016/j.jqsrt.2023.108624.
Annotation
In the present work, a combined theoretical and spectroscopic characterization of the different isotopologues of mono-deuterated chloromethane, CH2DCl, has been carried out in order to provide reliable spectroscopic data to support and guide future studies. State-of-the-art ab initio calculations were performed to derive accurate predictions of equilibrium structure, rotational constants, and centrifugal distortion terms. The rotational spectra of the 13C species have been recorded for the first time in the 250–300 GHz frequency range and, for the two isotopologues 12CH2D35Cl and 12CH2D37Cl, the knowledge has been extended up to 520 GHz. The observed transitions have been analyzed with a Watson-type Hamiltonian and allowed the determination of several spectroscopic parameters, all in excellent agreement with our computed values. These new experimental and computed data, combined with the ones previously available in the literature, led to the determination of an accurate and complete semi-experimental (SE) equilibrium structure for chloromethane. The medium resolution (up to 0.1 cm−1) gas-phase infrared spectra of CH2DCl were investigated in the region 600–9000 cm−1. All the most important spectral features were assigned in terms of fundamental, overtone and combination bands, thus obtaining an accurate description of the vibrational structure. Several polyads involving different vibrational levels were identified and disentangled with the aid of our computed high-level hybrid force field.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Oleg Egorov, Michaël Rey, Roman V. Kochanov, Andrei V. Nikitin, Vladimir Tyuterev,
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species,
Chemical Physics Letters, 2023, Volume 811, Article 140216,
DOI: 10.1016/j.cplett.2022.140216, https://doi.org/10.1016/j.cplett.2022.140216.
Annotation
n this work, a series of potential energy surfaces (PESs) of S2O was constructed in order to get the most accurate ab initio band origins of this massive molecule. The convergence of the coupled cluster energies with respect to both basis set size [aug-cc-pCVXZ, X = T, Q, 5, and 6] and the order of the excitation [CC(n), n = 2, 3, and 4] was analyzed. For the first time, the band origins of 32S16(18)O2 were variationally calculated with the error of 0.5 cm− 1 using the ab initio PES. The vibrational energies of the most abundant six isotopologues of S2O were predicted.
Chemical Physics Letters publishes brief reports of original research on the structures, properties and dynamics of molecules, solid surfaces, interfaces, condensed phases, polymers, nanostructures and biomolecular systems.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment.
Manuscripts must satisfy these criteria and should not be minor extensions of previous work or just descriptions of the synthesis of molecules or materials.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Meissa L. Diouf, Roland Tóbiás, Tom S. van der Schaaf, Frank M. J. Cozijn, Edcel J. Salumbides, Attila G. Császár & Wim Ubachs,
Ultraprecise relative energies in the (2 0 0) vibrational band of H216O
Special issue on 27th Colloquium on High-Resolution Molecular Spectroscopy: Special Issue dedicated to Jean-Marie Flaud,,
Molecular Physics, 2022, Volume 120, Issue 15-16:,
DOI: 10.1080/00268976.2022.2050430, https://doi.org/10.1080/00268976.2022.2050430.
Annotation
The technique of Noise-Immune Cavity Enhanced Optical Heterodyne Molecular Spectroscopy (NICE-OHMS) is employed to detect rovibrational transitions of H216O at wavelengths of 1.4 μm. This intracavity-saturation approach narrows down the typical Doppler-broadened linewidths of about 600 MHz to the sub-MHz domain. The locking of the spectroscopy laser to a frequency-comb laser and the assessment of collisional and further line broadening effects result in transition frequencies with an absolute uncertainty below 10 kHz. The lines targeted for measurement are selected by the spectroscopic-network-assisted precision spectroscopy (SNAPS) approach. The principal aim is to derive precise and accurate relative energies from a limited set of Doppler-free transitionsH216O. The 71 newly observed lines, combined with further highly accurate literature transitions, allow the determination of the relative energies for all of the 59 rovibrational states up to J = 6 within the (v1v2v3)=(200) vibrational parent of H216O, where J is the overall rotational quantum number and v1, v2, and v3 are quantum numbers associated with the symmetric stretch, bend, and antisymmetric stretch normal modes, respectively. An experimental curiosity of this study is that for strong transitions an apparent signal inversion in the Lamb-dip spectra is observed; a novelty reserved to the NICE-OHMS technique.
Molecular Physics is a well-established international journal containing original research papers on chemical physics. The journal considers all aspects of the physics and biophysics of molecules, particularly the structure and dynamics of individual molecules and molecular assemblies. The journal also publishes papers on fundamental reaction kinetics and the structure and reactivity of molecules adsorbed on surfaces and at interfaces. Contributions are full papers, preliminary communications, research notes or review articles.
Building on two centuries' experience, Taylor & Francis has grown rapidly over the last two decades to become a leading international academic publisher. With offices in London, Brighton, Basingstoke and Abingdon in the UK, New York and Philadelphia in the USA and Singapore and Melbourne in the Pacific Rim, the Taylor & Francis Group publishes more than 1000 journals and around 1,800 new books each year, with a books backlist in excess of 20,000 specialist titles.
We are providers of quality information and knowledge that enable our customers to perform their jobs efficiently, continue their education, and help contribute to the advancement of their chosen markets. Our customers are researchers, students, academics and increasingly professionals.
Taylor & Francis Group is an Informa business (www.informa.com). Informa plc is the global information provider for the academic, professional and commercial markets.
Cavity ring down spectroscopy (CRDS) is used to measure with unprecedented sensitivity and accuracy the weak water vapour spectrum in the 13,171–13,417 cm−1 region. A total of more than 1400 water lines are rovibrationally assigned to four isotopologues in natural isotopic abundance (H216O, H218O, H217O and HD16O), leading to the determination of 151 new levels and correction of 160 levels. The review of previous experimental works in the region is discussed. The comparison to the recent HITRAN2020 spectroscopic databases and to the W2020 line lists [Furtenbacher et al. J. Phys. Chem. Ref. Data 49 (2020) 043103; doi:10.1063/5.0030680] shows important discrepancies both for line positions and line intensities. A significant fraction of the W2020 line positions is inaccurate and shows deviations compared to measurements largely exceeding their claimed error bars. Line intensities are poorly predicted by available ab initio calculations in the considered region. A recommended line list mostly based on the present CRDS measurements is proposed.
Molecular Physics is a well-established international journal containing original research papers on chemical physics. The journal considers all aspects of the physics and biophysics of molecules, particularly the structure and dynamics of individual molecules and molecular assemblies. The journal also publishes papers on fundamental reaction kinetics and the structure and reactivity of molecules adsorbed on surfaces and at interfaces. Contributions are full papers, preliminary communications, research notes or review articles.
Building on two centuries' experience, Taylor & Francis has grown rapidly over the last two decades to become a leading international academic publisher. With offices in London, Brighton, Basingstoke and Abingdon in the UK, New York and Philadelphia in the USA and Singapore and Melbourne in the Pacific Rim, the Taylor & Francis Group publishes more than 1000 journals and around 1,800 new books each year, with a books backlist in excess of 20,000 specialist titles.
We are providers of quality information and knowledge that enable our customers to perform their jobs efficiently, continue their education, and help contribute to the advancement of their chosen markets. Our customers are researchers, students, academics and increasingly professionals.
Taylor & Francis Group is an Informa business (www.informa.com). Informa plc is the global information provider for the academic, professional and commercial markets.
A. M. Solodov, T. M. Petrova, A. A. Solodov, V. M. Deichuli, and O. V. Naumenko.,
FT spectroscopy of water vapor in the 0.9 μm transparency window,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 293, Article 108389,
DOI: 10.1016/j.jqsrt.2022.108389, http://dx.doi.org/10.1016/j.jqsrt.2022.108389.
Annotation
Weak absorption spectrum of water vapor is recorded in the 0.9 µm transparency window using a Fourier transform spectrometer coupled with a 30-m base-length multipass cell. 780 vibration – rotation transitions of the H2O molecule were assigned on the base of accurate variational calculations, 410 of them are new. New experimental information is compared with the literature data and spectroscopic data base HITRAN2020. Significant distortions of the intensities of the (041)-(000) and (140)-(000) vibrational bands accepted in HITRAN2020 are discovered from the comparison with the experimental data. An accurate and detailed recommended list of the H216O absorption lines is reported in 9340–9790 cm−1 spectral region based on the experimental energy levels and variational calculation which reproduced the new intensity measurements in the best way.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
S. Kassi, C. Lauzin, J. Chaillot, and A. Campargue,
The (2–0) R(0) and R(1) transition frequencies of HD determined to a 10−10 relative accuracy by Doppler spectroscopy at 80 K,
Physical Chemistry Chemical Physics, 2022, Volume 24, Pages :23164–23172,
DOI: 10.1039/d2cp02151j, http://dx.doi.org/10.1039/d2cp02151j.
Annotation
The Doppler broadened R(0) and R(1) lines of the (2–0) vibrational band of HD have been measured at liquid nitrogen temperature and at pressures of 2 Pa, with a comb referenced continuous-wave cavity ring-down spectrometer set-up. Transition frequencies of 214905335185 kHz and 217105181898 kHz were derived from 33 and 83 recordings, with corresponding root mean squared deviation of 53 and 33 kHz for the R(0) and R(1) transition, respectively. This is the first sub-MHz frequency determination of the R(0) transition frequency and represents a three order of magnitude accuracy improvement compared to literature. The R(1) transition frequency is in very good agreement with previous determinations in saturation regime reported with similar accuracy. To achieve such accuracy, the transition frequency of the (101)–(000) 211–312 line of H216O interfering with the R(0) line had to be precisely determined and is reported with a standard error of 100 Hz at 214904329826.49(10) kHz (relative uncertainty of 5 × 10−13). These measurement sets provide stringent reference values for validating future advances in the theoretical description of the hydrogen (and water) molecule.
PCCP publishes new, original research, covering the areas of physical chemistry, chemical physics and biophysical chemistry, and includes papers on:
biophysical chemistry, chemisorption and heterogeneous catalysis, clusters, colloid and interface science, computational chemistry and molecular dynamics, electrochemistry, energy transfer and relaxation processes, gas-phase kinetics and dynamics, laser-induced chemistry, liquids and solutions, materials science, molecular beam kinetics and spectroscopy, photochemistry and photophysics, physical chemistry of macromolecules and polymers, physisorption and chromatographic science, quantum chemistry and molecular structure, radiation chemistry, reactions in condensed phases, solid-state chemistry (microstructures and dynamics), spectroscopy of molecules and gas-phase complexes spectroscopy, statistical mechanics and quantum theory of the condensed phase, statistical mechanics of gaseous molecules and complexes, surface science, thermodynamics, zeolites and ion-exchange phenomena
The RSC is the largest organisation in Europe for advancing the chemical sciences. Supported by a worldwide network of members and an international publishing business, our activities span education, conferences, science policy and the promotion of chemistry to the public.
Adkins, L. Lodi, J.T. Hodges, V. Ebert, N.F. Zobov, J. Tennyson and O.L. Polyansky,
Sub-promille measurements and calculations of CO (3--0) overtone line intensities,
Physical Review Letters, 2022, Volume 129, Article 043002,
DOI: 10.1103/PhysRevLett.129.043002.
Annotation
Intensities of lines in the near-infrared second overtone band (3–0) of 12C16O are measured and calculated to an unprecedented degree of precision and accuracy. Agreement between theory and experiment to better than 1‰ is demonstrated by results from two laboratories involving two independent absorption- and dispersion-based cavity-enhanced techniques. Similarly, independent Fourier transform spectroscopy measurements of stronger lines in this band yield mutual agreement and consistency with theory at the 1‰ level. This set of highly accurate intensities can provide an intrinsic reference for reducing biases in future measurements of spectroscopic peak areas.
Journal
Physical Review Letters [Phys. Rev. Lett.], The American Physical Society,
ISSN: 1079-7114, http://prl.aps.org/.
"In the firm belief that an understanding of the nature of the physical universe will be of benefit to all humanity, the Society shall have as its objective the advancement and diffusion of the knowledge of physics."
The divisions, topical groups, forums, and sections play a vital role in the American Physical Society. Units aid the Society in fulfilling its mission to “advance and diffuse the knowledge of physics.” As part of a Society committed to member participation, the units provide opportunities for members to interact with colleagues with similar interests and to keep abreast of new developments in their specialized fields.
Anna A. Simonova, Igor V. Ptashnik, Jonathan Elsey, Robert A. McPheat, Keith P. Shine, Kevin M. Smith,
Water vapour self-continuum in near-visible IR absorption bands: Measurements and semiempirical model of water dimer absorption,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 277, Article 107957,
DOI: 10.1016/j.jqsrt.2021.107957, https://doi.org/10.1016/j.jqsrt.2021.107957.
Annotation
The nature of the water vapour continuum has been of great scientific interest for more than 60 years. Here, water vapour self-continuum absorption spectra are retrieved at temperatures of 398 K and 431 K and at vapour pressures from 100 0 to 4155 mbar in the 8800 and 10,600 cm−1 absorption bands using high-resolution FTS measurements. For the observed conditions, the MT_CKD-3.2 model underestimates the observed continuum on average by 1.5–2 times. We use the hypothesis that water dimers contribute to the continuum absorption to simulate the experimentally-retrieved self-continuum absorption spectra, and to explain their characteristic temperature dependence and spectral behaviour. The values of the effective equilibrium constant are derived for the observed temperatures. We find that the dimer-based model fits well to the measured self-continuum from this and previous studies, but requires a higher effective equilibrium constant compared to the modern estimates within the temperature range (268–431 K) and spectral region studied. It is shown that water dimers are likely responsible for up to 50% of the observed continuum within these bands. Possible causes of the incomplete explanation of the continuum are discussed. Extrapolating these measurements to atmospheric temperatures using the dimer-based model, we find that the newly-derived self-continuum reduces calculated surface irradiances by 0.016 W m−2 more than the MT_CKD-3.2 self-continuum in the 8800 cm−1 band for overhead-Sun mid-latitude summer conditions, corresponding to a 12.5% enhancement of the self-continuum radiative effect. The change integrated across the 10,600 cm−1 band is about 1%, but with significant differences spectrally.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Jeanna Buldyreva, Sergei N Yurchenko, Jonathan Tennyson,
Simple semiclassical model of pressure-broadened infrared/microwave linewidths in the temperature range 200–3000 K,
RAS Techniques and Instruments, 2022, Volume 1, Issue 1, Pages 43–47,
DOI: 10.1093/rasti/rzac004, https://doi.org/10.1093/rasti/rzac004.
Annotation
There is a need for line-broadening parameters for molecules found in exoplanetary atmospheres for a variety of broadeners and a range of temperatures. The use of an easily handled semiclassical theoretical expression is suggested for the calculation of pressure-broadened linewidths for (vib)rotational transitions over a large temperature range (200–3000 K) starting from a minimal set of input parameters: kinetic molecular properties and the character of the leading term in the intermolecular interaction potential. Applications to NO and OH colliding with rare-gas atoms and non-polar molecules demonstrate good consistency with available measurements over the full temperature range indicated. The procedure therefore can be expected to provide realistic estimates for line broadening of ‘exotic’ molecules and molecular ions present in hot planetary atmospheres.
Journal
RAS Techniques and Instruments [RAS Techniques and Instruments], Oxford University Press,
e-ISSN: 2752-8200.
About
RAS Techniques and Instruments is a broad-scope journal covering data science, software, and instrumentation, for both astrophysics and geophysics.
This new journal provides a high-quality, Open Access forum for advancements in data methods, instrumentation and new theoretical and modelling developments, to further their contribution to the rich research environment in the fields of Astronomy and Geophysics. Topics covered will include:
Artificial intelligence and machine-learning;
advanced statistical methods;
the applications of high-performance computing and the development of new technologies; and
Instrumentation, mission concepts and electronic capabilities.
Oxford University Press is a department of the University of Oxford. It furthers the University's objective of excellence in research, scholarship, and education by publishing worldwide.
Oxford University Press's offices around the world
Yachmenev, A, Yang,G., Zak,E, Yurchenko, S.N., Küpper, J.,
The nuclear-spin-forbidden rovibrational transitions of water from first principles,
The Journal of Chemical Physics, 2022, Volume 156, Article 204307,
DOI: 10.1063/5.0090771, https://doi.org/10.1063/5.0090771.
Annotation
The water molecule occurs in two nuclear-spin isomers that differ by the value of the total nuclear spin of the hydrogen atoms, i.e., I = 0 for para-H2O and I = 1 for ortho-H2O. Spectroscopic transitions between rovibrational states of ortho and para water are extremely weak due to the tiny hyperfine nuclear-spin–rotation interaction of only ∼30 kHz and, so far, have not been observed. We report the first comprehensive theoretical investigation of the hyperfine effects and ortho–para transitions in H216
O due to nuclear-spin–rotation and spin–spin interactions. We also present the details of our newly developed general variational approach to the simulation of hyperfine effects in polyatomic molecules. Our results for water suggest that the strongest ortho–para transitions with room-temperature intensities on the order of 10−31 cm/molecule are about an order of magnitude larger than previously predicted values and should be detectable in the mid-infrared ν2 and near-infrared 2ν1 + ν2 and ν1 + ν2 + ν3 bands by current spectroscopy experiments.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Galanina T.A., Koroleva A.O., Simonova A.A., Campargue A., Tretyakov, M.Y.,
The water vapor self-continuum in the “terahertz gap” region (15–700 cm−1): Experiment versus MT_CKD-3.5 model,
Journal of Molecular Spectroscopy, 2022, Volume 389, Article 111691,
DOI: 10.1016/j.jms.2022.111691, https://doi.org/10.1016/j.jms.2022.111691.
Annotation
Recently reviewed results of studies on the water vapor related continuum in the range of “terahertz gap” are compared with the current version of the MT_CKD model (v.3.5) instead of version 3.2, which was outdated at the time of submission. The MT_CKD-3.5 model reproduces the available experimental data in the range of 3.5–700 cm−1 much better than its previous versions.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Odintsova T.A., Koroleva A.O., Simonova A.A., Campargue A., Tretyakov, M.Y.,
The atmospheric continuum in the “terahertz gap” region (15–700 cm−1): Review of experiments at SOLEIL synchrotron and modeling,
Journal of Molecular Spectroscopy, 2022, Volume 389, Article 111603,
DOI: 10.1016/j.jms.2022.111603, https://doi.org/10.1016/j.jms.2022.111603.
Annotation
The results of our recent water vapor related continuum studies in the range of the “terahertz gap” at the AILES beam line of the SOLEIL synchrotron using a Fourier transform spectrometer are reviewed and summarized. The continuum of pure water vapor and its mixture with N2, O2 and dry air were investigated in the 15–700 cm−1 range in conditions close to the atmospheric ones. Analysis of the frequency and temperature dependence of the self-continuum revealed a significant contribution of a stable water dimer to the observed absorption, which is not taken into account by the MT_CKD semi-empirical model of the continuum widely used for atmospheric applications. We propose a physically based approach to continuum modeling, which explicitly accounts for the contribution of dimers and far wings of monomer resonance lines. We applied the suggested approach for the water vapor self-continuum modeling in the H2O rotational band and supported it by comparing with the SOLEIL data. The frequency dependence of the relative contributions of far wings, stable and metastable dimers to the self-continuum is evaluated. Prospects for further developments of the atmospheric continuum modeling are considered.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
L. Anisman, K.L. Chubb, J. Elsey, A. Al-Refaie, Q. Changeat, S.N. Yurchenko, J. Tennyson and G. Tinetti,
Cross-sections for heavy atmospheres: H2O continuum,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 280, Article 108013,
DOI: 10.1016/j.jqsrt.2021.108013, https://doi.org/10.1016/j.jqsrt.2021.108013.
Annotation
Most of the exoplanets detected up to now transit in front of their host stars, allowing for the generation of transmission spectra; the study of exoplanet atmospheres relies heavily upon accurate analysis of these spectra. Recent discoveries mean that the study of atmospheric signals from low-mass, temperate worlds are becoming increasingly common. The observed transit depth in these planets is small and more difficult to analyze. Analysis of simulated transmission spectra for two small, temperate planets (GJ 1214 b and K2-18 b) is presented, giving evidence for significant differences in simulated transit depth when the water vapor continuum is accounted for when compared to models omitting it. These models use cross-sections from the CAVIAR lab experiment for the water self-continuum up to 10,0 0 0 cm−1 ; these cross-sections exhibit an inverse relationship with temperature, hence lower-temperature atmospheres are the most significantly impacted. Including the water continuum strongly affects transit depths, increasing values by up to 60 ppm, with the differences for both planets being detectable with the future space missions Ariel and JWST. It is imperative that models of exoplanet spectra move toward adaptive cross-sections, increasingly optimized for H2O-rich atmospheres. This necessitates including absorption contribution from the water vapor continuum into atmospheric simulations.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
L. Anisman, K.L. Chubb, Q. Changeat, B. Edwards, S.N. Yurchenko, J. Tennyson and G. Tinetti,
Cross-sections for heavy atmospheres: H2O self-broadening,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 283, Article 108146,
DOI: 10.1016/j.jqsrt.2022.108146, https://doi.org/10.1016/j.jqsrt.2022.108146.
Annotation
The discovery of super-Earth and mini-Neptune exoplanets means that atmospheric signals from lowmass, temperate exoplanets are being increasingly studied. The signal acquired as the planet transits its host star, known as the transit depth, is smaller for these planets and, as such, more difficult to analyze. The launch of the space telescopes James Webb (JWST) & Ariel will give rise to an explosion in the quality and quantity of spectroscopic data available for an unprecedented number of exoplanets in our galaxy. Accurately extracting the information content, thereby permitting atmospheric science, of such data-sets will require robust models and techniques. We present here the analysis of simulated transmission spectra for water-rich atmospheres, giving evidence for non-negligible differences in simulated transit depths when self-broadening of H2 O is correctly accounted for, compared with the currently typically accepted standard of using H2 and He-broadened cross-sections. Our case-study analysis is carried out on two super-Earths, focusing on water-based atmospheres, ranging from H2-rich to H2O-rich. The transit depth is considerably affected, increasing values by up to 60 ppm, which is shown to be detectable with JWST and Ariel. The differences are most pronounced for the lighter (i.e. μ ∼ 4) atmospheres. Our work illustrates that it is imperative that the field of exoplanet spectroscopy moves toward adapted cross-sections, increasingly optimized for high-μ atmospheres for studies of super-Earths and mini-Neptunes.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
M.Toureille, A.O.Koroleva, S.N.Mikhailenko, O.Pirali, A.Campargue,
Water vapor absorption spectroscopy and validation tests of databases in the far-infrared (50–720 cm-1). Part 1: Natural water,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 291, Article 108326,
DOI: 10.1016/j.jqsrt.2022.108326, https://doi.org/10.1016/j.jqsrt.2022.108326.
Annotation
The rotational spectrum of water vapor in natural isotopic abundance has been recorded by high resolution (≈ 0.001 cm-1) Fourier transform spectroscopy at the AILES beam line of the SOLEIL synchrotron. The room temperature absorption spectrum has been recorded between 50 and 720 cm-1 using five pressure values up to 7 mbar and an absorption pathlength of 151.75 m. Line parameters were retrieved for the five recorded spectra and then combined in a global list of 2867 water lines with line intensity ranging between a few 10–26 and 10–19 cm/molecule. 454 of the measured lines are newly observed by absorption spectroscopy. The spectral calibration based on a statistical matching with about 700 accurate reference line positions allows for line center determinations with an accuracy of 5 × 10–5 cm-1 for well isolated lines of intermediate intensity.
The large spectral coverage, the achieved position accuracy and sensitivity of the constructed line list make it valuable for validation tests of the current spectroscopic databases. Six water isotopologues (H218O, H216O, H217O, HD18O, HD16O, and HD17O) were found to contribute to the spectrum. The line position comparison to the recent HITRAN2020 spectroscopic database and to the W2020 line lists of H216O, H217O and H218O, [Furtenbacher et al. J. Phys. Chem. Ref. Data 49 (2020) 043103; https://doi.org/10.1063/5.0030680] shows an overall very good agreement. Nevertheless, a number of significant deviations are observed. Part of them has an amplitude largely exceeding the W2020 claimed error bars. On the basis of the experimental data at disposal for the main isotopologue (1310 transitions), the best agreement is achieved with the positions calculated using the effective Bending–Rotation Hamiltonian [Coudert et al. J Mol Spectrosc 2014;303:36–41. https://doi.org/10.1016/j.jms.2014.07.003].
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
I.E. Gordon, L.S. Rothman, R.J. Hargreaves, R. Hashemi, E.V. Karlovets, F.M. Skinner, E.K. Conway, C. Hill, R.V. Kochanov, Y. Tan, P. Wcisło, A .A . Finenko, K. Nelson, P.F. Bernath, M. Birk, V. Boudon, A. Campargue, K.V. Chance, A. Coustenis, B.J. Drouin, J.–M. Flaud, R.R. Gamache, J.T. Hodges, D. Jacquemart, E.J. Mlawer, A.V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G.C. Toon, H. Tran, V.G. Tyuterev, E.M. Adkins, A. Baker, A. Barbe, E. Canèw, A.G. Császár, A. Dudaryonok, O. Egorov, A.J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J.J. Harrison, J.–M. Hartmann, V.–M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia–Tchana, N.N. Lavrentieva, T.J. Lee, D.A. Long, A .A . Lukashevskaya, O.M. Lyulin, V.Yu. Makhnev, W. Matt, S.T. Massie, M. Melosso, S.N. Mikhailenko, D. Mondelain, H.S.P. Müller, O.V. Naumenko, A. Perrin, O.L. Polyansky, E. Raddaoui, P.L. Raston, Z.D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadiek, D.W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S.A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A .A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S.N. Yurchenko,
The HITRAN2020 molecular spectroscopic database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 277, Article 107949,
DOI: 10.1016/j.jqsrt.2021.107949, https://doi.org/10.1016/j.jqsrt.2021.107949.
Annotation
The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. This paper describes the contents of the 2020 quadrennial edition of HITRAN. The HITRAN2020 edition takes advantage of recent experimental and theoretical data that were meticulously validated, in particular, against laboratory and atmospheric spectra. The new edition replaces the previous HITRAN edition of 2016 (including its updates during the intervening years).
All five components of HITRAN have undergone major updates. In particular, the extent of the updates in the HITRAN2020 edition range from updating a few lines of specific molecules to complete replacements of the lists, and also the introduction of additional isotopologues and new (to HITRAN) molecules: SO, CH3F, GeH4, CS2, CH3I and NF3. Many new vibrational bands were added, extending the spectral cov-erage and completeness of the line lists. Also, the accuracy of the parameters for major atmospheric absorbers has been increased substantially, often featuring sub-percent uncertainties. Broadening param-eters associated with the ambient pressure of water vapor were introduced to HITRAN for the first time and are now available for several molecules.
The HITRAN2020 edition continues to take advantage of the relational structure and efficient interface available at www.hitran.org and the HITRAN Application Programming Interface (HAPI). The functionality of both tools has been extended for the new edition.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Mantas Zilinskas, Yamila Miguel, Yipeng Lyu, Morris Bax,
Temperature inversions on hot super-Earths: the case of CN in nitrogen-rich atmospheres,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 500, Issue 2, Pages 2197–2208,
DOI: 10.1093/mnras/staa3415, https://doi.org/10.1093/mnras/staa3415.
Annotation
We show that in extremely irradiated atmospheres of hot super-Earths shortwave absorption of CN can cause strong temperature inversions. We base this study on previous observations of 55 Cancri e, which lead us to believe that ultrashort-period super-Earths can sustain volatile atmospheres, rich in nitrogen and/or carbon. We compute our model atmospheres in a radiative-convective equilibrium for a variety of nitrogen-rich cases and orbital parameters. We demonstrate the effects caused by thermal inversions on the chemistry and compute low-resolution synthetic emission spectra for a range of 0.5–28 μm. Our results indicate that due to shortwave absorption of CN, atmospheres with temperatures above 2000 K and C/O ≥ 1.0 are prone to thermal inversions. CN is one of the few molecules that is extremely stable at large temperatures occurring on the dayside of short-period super-Earths. The emission spectrum of such atmospheres will differ substantially from non-inverted cases. In the case of inversions, absorption features become inverted, showing higher than expected flux. We propose that inversions in hot atmospheres should be the expected norm. Hot super-Earths are some of the most extreme natural laboratories for testing predictions of atmospheric chemistry and structure. They are frequently occurring, bright in emission and have short orbital periods. All these factors make them perfect candidates to be observed with JWST and ARIEL missions.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
Anna-Maree Syme, Laura K McKemmish,
Full spectroscopic model and trihybrid experimental-perturbative-variational line list for CN,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 505, Issue 3, Pages 4383–4395,
DOI: 10.1093/mnras/stab1551, https://doi.org/10.1093/mnras/stab1551.
Annotation
Accurate line lists are important for the description of the spectroscopic nature of small molecules. While a line list for CN (an important molecule for chemistry and astrophysics) exists, no underlying energy spectroscopic model has been published, which is required to consider the sensitivity of transitions to a variation of the proton-to-electron mass ratio. Here we have developed a Duo energy spectroscopic model as well as a novel hybrid style line list for CN and its isotopologues, combining energy levels that are derived experimentally (Marvel), using the traditional/perturbative approach (Mollist), and the variational approach (from a Duo spectroscopic model using standard ExoMol methodology). The final Trihybrid ExoMol-style line list for 12C14N consists of 28 004 energy levels (6864 experimental, 1574 perturbative, the rest variational) and 2285 103 transitions up to 60 000 cm−1 between the three lowest electronic states (X 2Σ+, A 2Π, and B 2Σ+). The spectroscopic model created is used to evaluate CN as a molecular probe to constrain the variation of the proton-to-electron mass ratio; no overly promising sensitive transitions for extragalactic study were identified.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
S. Vasilchenko, S. N. Mikhailenko, and A. Campargue,
Water vapor absorption in the region of the oxygen A-band near 760 nm.,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 275, Article 107847,
DOI: 10.1016/j.jqsrt.2021.107847.
Annotation
The oxygen A-band near 760 nm is used to determine the air-mass along the line of sight from ground or space borne atmospheric spectra. This band is located in a spectral region of very weak absorption of water vapor. The increased requirements on the determination of the air columns make suitable to accurately characterize water absorption spectrum in the region. In the present work, we use a cavity ring down spectrometer newly developed in Tomsk, to measure with unprecedented sensitivity and accuracy the water spectrum in the 12969 - 13172 cm−1 region. While about fifty transitions were previously detected in the region, a total of about 580 water lines are measured by CRDS and rovibrationally assigned, leading to the determination of 103 new levels and correction of 134 levels of H216O. Spectroscopic line lists available in the region (HITRAN, W2020 and theoretical line lists) show some important deviations compared to observations. In particular, line intensities are poorly predicted by available ab initio calculations for transitions involving a highly bending excitation.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Pastorek, A., Civiš, S., Clark, V. H. J., Yurchenko, S. N., Ferus, M.,
Time-resolved Fourier transform infrared emission spectroscopy of CO Δv = 1 and Δv = 2 extended bands in the ground X 1Σ+ state produced by formamide glow discharge,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 262, Article 107521,
DOI: 10.1016/j.jqsrt.2021.107521, https://doi.org/10.1016/j.jqsrt.2021.107521.
Annotation
This paper presents an extension to our knowledge of ∆v = 1 and ∆v = 2 bands of carbon monoxide in the ground state, measured by Fourier transform infrared spectroscopy of glow discharge of formamide-nitrogen mixture. Lines in declared bands are measured up to v = 30 for ∆v = 1 and up to v = 24 for ∆v = 2 band, by use of both InSb and MCT detectors, which have not been measured in the laboratory before. Dunham parameters obtained by fitting our lines are presented as well as comparison to other authors. The paper also demonstrates the interesting impossibility of sufficient population of ∆v = 2 band of CO when only pure CO is used in the glow discharge, instead of formamide-based mixture. Additionally, we present a non-LTE model to describe the intensity pattern of the ∆v = 1 and the ∆v = 2 bands of 12C16O experimental spectra by simulating the corresponding non-LTE vibrational populations of CO.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Foote, D. B., Cich, M. J., Hurlbut, W. C., Eismann, U., Heiniger, A. T., Haimberger, C.,
High-resolution, broadly-tunable mid-IR spectroscopy using a continuous wave optical parametric oscillator,
Optics Express, 2021, Volume 29, Pages 5295-5303,
DOI: 10.1364/OE.418287, https://doi.org/10.1364/OE.418287.
Annotation
We report on the design and automation of a mid-infrared, continuous wave, singly-resonant optical parametric oscillator. Hands-free controls and the implementation of a tuning algorithm allowed for hundreds of nanometers of continuous, effective-mode-hop-free tuning over the range of 2190-4000 nm. To demonstrate the applicability of this light source and algorithm to mid-IR spectroscopy, we performed a sample spectroscopy measurement in a C2H2 gas cell and compared the experimentally-measured absorption spectrum to HITRAN 2016 simulations. We found excellent agreement with simulation in both peak heights and peak centers; we also report a reduced uncertainty in peak centers compared to simulation.
OSA's all-electronic journal, Optics Express, reports on new developments in all fields of optical science and technology every two weeks. Optics Express is available at no cost to readers online at www.opticsexpress.org. It features short, rapid, peer-reviewed papers which are up-to-the-minute in a way that's only possible online. Optics Express incorporates the use of multimedia and color graphics into many of its articles. Articles are archived electronically and are permanently identified by page, issue, and volume number.
Founded in 1916, the Optical Society of America (OSA) was organized to increase and diffuse the knowledge of optics, pure and applied; to promote the common interests of investigators of optical problems, of designers and of users of optical apparatus of all kinds; and to encourage cooperation among them. The purposes of the Society are scientific, technical and educational.
The Optical Society of America brings together optics and photonics scientists, engineers, educators, and business leaders. OSA's membership totals 15,500 individuals from over 95 countries. Approximately 47% of the Society's members reside outside the United States.
M. Semenov, N. El-Kork, S.N. Yurchenko and J. Tennyson,
Rovibronic spectroscopy of PN from first principles,
Physical Chemistry Chemical Physics, 2021, Volume 9, Pages 62,
DOI: 10.1039/d1cp02537f.
Annotation
We report an ab initio study on the rovibronic spectroscopy of the closed-shell diatomic molecule phosphorous mononitride, PN. The study considers the nine lowest electronic states, X 1Σ+, A 1Π, C 1Σ, D 1Δ, E 1Σ, a 3Σ+, b 3Π, d 3Δ and e 3Σ using high level electronic structure theory and accurate nuclear motion calculations. The ab initio data cover 9 potential energy, 14 spin–orbit coupling, 7 electronic angular momentum coupling, 9 electric dipole moment and 8 transition dipole moment curves. The Duo nuclear motion program is used to solve the coupled nuclear motion Schrödinger equations for these nine electronic 31 14states and to simulate rovibronic absorption spectra of PN for different temperatures, which are compared to available spectroscopic studies. Lifetimes for all states are calculated and compared to previous results from the literature. The calculated lifetime of the A 1Π state shows good agreement with an experimental value from the literature, which is an important quality indicator for the ab initio A–X transition dipole moment.
PCCP publishes new, original research, covering the areas of physical chemistry, chemical physics and biophysical chemistry, and includes papers on:
biophysical chemistry, chemisorption and heterogeneous catalysis, clusters, colloid and interface science, computational chemistry and molecular dynamics, electrochemistry, energy transfer and relaxation processes, gas-phase kinetics and dynamics, laser-induced chemistry, liquids and solutions, materials science, molecular beam kinetics and spectroscopy, photochemistry and photophysics, physical chemistry of macromolecules and polymers, physisorption and chromatographic science, quantum chemistry and molecular structure, radiation chemistry, reactions in condensed phases, solid-state chemistry (microstructures and dynamics), spectroscopy of molecules and gas-phase complexes spectroscopy, statistical mechanics and quantum theory of the condensed phase, statistical mechanics of gaseous molecules and complexes, surface science, thermodynamics, zeolites and ion-exchange phenomena
The RSC is the largest organisation in Europe for advancing the chemical sciences. Supported by a worldwide network of members and an international publishing business, our activities span education, conferences, science policy and the promotion of chemistry to the public.
Chapovsky, P. L.,
Water ortho-para conversion by microwave background radiation in space,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 503, Pages 1773-1779,
DOI: 10.1093/mnras/stab407, https://doi.org/10.1093/mnras/stab407.
Annotation
A theoretical model of water ortho–para conversion induced by blackbody radiation in space is developed. The model is based on two main ingredients: the mixing of water ortho and para states by a hyperfine spin-rotation interaction in the molecule and the interruption of this mixing by surrounding blackbody radiation. The model predicts the lifetime of water spin isomers τ = 2.7 Myr for radiation with a temperature of 100 K and τ = 1.3 Gyr for microwave background radiation. The time dependence of the ortho-to-para ratio (OPR) of water molecules interacting with microwave background radiation is determined. The temperature dependence of the stationary OPR predicted by the model is found to be different from the usually accepted OPR for water spin isomers.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
G.C. Mellau, V.Yu. Makhnev, I.E. Gordon, N.F. Zobov, J. Tennyson and O.L. Polyansky,
An experimentally-accurate and complete room-temperature infrared HCN line-list for the HITRAN database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 270, Article 107666,
DOI: 10.1016/j.jqsrt.2021.107666, https://doi.org/10.1016/j.jqsrt.2021.107666.
Annotation
A hydrogen cyanide line list (MOMeNT-90) developed for the HITRAN spectroscopic database covering 0–7500 cm-1 range (λ>1330 ( nm) is presented. The line list is a combination of the variationally calculated line intensities with line centers obtained from experimentally derived energy levels. There are four features of this line list which distinguishes it from the previously calculated ones. First, the intensities are variationally calculated using a new, high-accuracy potential energy surface (PES) obtained via fitting the PES using experimental energy levels. Second, a new ab initio dipole moment surface was calculated at a high level of quantum chemical theory. Based on the wave functions calculated with the new PES and use of the new dipole moment surface, line intensities are reported which of similar accuracy to those obtained experimentally. Third, the calculated states are mapped to the existing complete set of experimental eigenenergies, resulting in an assigned and complete HCN line list down to the HITRAN intensity threshold of 10-34 cm/molecule. Fourth, extensive validation of the line list is provided through line-by-line comparisons of the results with measured HCN spectra which confirms the accuracy of the intensities used to construct the line list. The line list is augmented with parameters needed to calculate line widths for pressure-dependent simulations.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Jae-Gwang Kwon, Mun-Won Park, Tae-In Jeon,
Determination of the water vapor continuum absorption by THz pulse transmission using long-range multipass cell,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 272, Article 107811,
DOI: 10.1016/j.jqsrt.2021.107811, https://doi.org/10.1016/j.jqsrt.2021.107811.
Annotation
We measured terahertz (THz) pulses using a 18.6 m propagation distance multipass cell according to water vapor density (WVD) from 1.81 to 16.31 g/m3. The measured power attenuation was smaller than that obtained by the recommendation of the Radiocommunication Sector of the International Telecommunication Union (ITU-R) P. 676–12 (08/2019) database. To compensate for this difference, we proposed a modified pseudo-line (known as water vapor continuum absorption) with a center frequency of 2.740 THz, a line strength of 31,900 kHz/hPa, and an air-broadened half-width of 400 GHz/hPa. The calculated power attenuation by the modified ITU-R agreed well with the measurements of different WVDs. Particularly, we determined the water vapor self-continuum (CW) and foreign-continuum (CA) parameters of the water vapor continuum absorption by comparing the power attenuations, which were calculated from the modified ITU-R and high-resolution transmission (HITRAN) molecular absorption databases.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
The Rayleigh – Schrödinger perturbation series possesses the property that can be termed multiple convergence. This property is that using appropriate multivalued approximants it enables the energy levels of several states to be calculated from the coefficient of a series constructed for one state. This multiple convergence property has been previously demonstrated in a number of papers: for linear anharmonic oscillators (Sergeev and Goodson J. Phys. A: Math. Gen. 31 4301 (1998)), for one-dimensional periodic problem (Fernandez and Diaz 2001, Eur. Phys. J. D15 41), for electronic sates of diatomic molecules (Jordan Int. J. Quant. Chem. Symp. 9, 325 (1975); Goodson Mol. Phys. 110, 1681 (2012)) and for vibrational states of formaldehyde (Duchko and Bykov Phys. Scr. 94, 105403, (2019)). In this paper, we examine multiple convergence as applied to the vibrational states of the hydrogen sulphide which exhibits the strong local mode behaviour. We show that property of multiple convergence is connected with the polyad structure of the vibrational energy spectrum and the strength of anharmonic resonance coupling between the states.
Molecular Physics is a well-established international journal containing original research papers on chemical physics. The journal considers all aspects of the physics and biophysics of molecules, particularly the structure and dynamics of individual molecules and molecular assemblies. The journal also publishes papers on fundamental reaction kinetics and the structure and reactivity of molecules adsorbed on surfaces and at interfaces. Contributions are full papers, preliminary communications, research notes or review articles.
Building on two centuries' experience, Taylor & Francis has grown rapidly over the last two decades to become a leading international academic publisher. With offices in London, Brighton, Basingstoke and Abingdon in the UK, New York and Philadelphia in the USA and Singapore and Melbourne in the Pacific Rim, the Taylor & Francis Group publishes more than 1000 journals and around 1,800 new books each year, with a books backlist in excess of 20,000 specialist titles.
We are providers of quality information and knowledge that enable our customers to perform their jobs efficiently, continue their education, and help contribute to the advancement of their chosen markets. Our customers are researchers, students, academics and increasingly professionals.
Taylor & Francis Group is an Informa business (www.informa.com). Informa plc is the global information provider for the academic, professional and commercial markets.
C.A. Bowesman, Meiyin Shuai, S.N. Yurchenko and J. Tennyson,
A high resolution line list for AlO,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 508, Pages 3181-3193,
DOI: 10.1093/mnras/stab2525, https://doi.org/10.1093/mnras/stab2525.
Annotation
Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high-resolution spectroscopy should allow a strong detection but require high-accuracy laboratory data. A MARVEL (measured active rotational-vibrational energy levels) analysis is performed for the available spectroscopic data on 27Al16O: 22 473 validated transitions are used to determine 6485 distinct energy levels. These empirical energy levels are used to provide an improved, spectroscopically accurate version of the ExoMol ATP line list for 27 Al16O; at the same time, the accuracy of the line lists for the isotopically substituted species 26Al16O, 27Al17O, and 27Al18O is improved by correcting levels in line with the corrections used for 27Al16O. These line lists are available from the ExoMol data base at www.exomol.com.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
LoCurto, A. C., Welch, M. A., Sippel, T. R., Michael, J. B.,
High-speed visible supercontinuum laser absorption spectroscopy of metal oxides,
Optics Letters, 2021, Volume 46, Pages 3288-3291,
DOI: 10.1364/OL.428456, https://doi.org/10.1364/OL.428456.
Annotation
Supercontinuum laser absorption spectroscopy is applied to energetic material combustion fireball environments using the visible spectrum for temperature and column density measurements of key metal combustion intermediates TiO and AlO. Fireballs are produced by igniting metal/ammonium perchlorate powder beds on a thermal-jump apparatus. This work marks, to our knowledge, the first quantitative absorption measurement of TiO (𝐵 2Π𝑟−𝑋 2Δ𝑟, Δ𝑣=0) and demonstrates the feasibility of broadband visible metal-oxide absorption thermometry at rates up to 100 kHz. We also demonstrate the capability for single laser-shot absorption measurements. The mean AlO (𝐵 2Σ+−𝑋 2Σ+, Δ𝑣=0) temperature is 3010 K, whereas TiO has a mean temperature of 2095 K; both agree well with previous literature. Typical signal-to-noise ratios for the TiO and AlO absorption spectra are 22. The 100 kHz measurement rate reveals the time dynamics of titanium combustion—illustrating the potential for broadband multispecies monitoring in dynamic fireball environments.
Journal
Optics Letters [Opt.Letters], Optical Society of America.
Founded in 1916, the Optical Society of America (OSA) was organized to increase and diffuse the knowledge of optics, pure and applied; to promote the common interests of investigators of optical problems, of designers and of users of optical apparatus of all kinds; and to encourage cooperation among them. The purposes of the Society are scientific, technical and educational.
The Optical Society of America brings together optics and photonics scientists, engineers, educators, and business leaders. OSA's membership totals 15,500 individuals from over 95 countries. Approximately 47% of the Society's members reside outside the United States.
Sheppard, K. B., Welbanks, L., Mandell, A. M., Madhusudhan, N., Nikolov, N., Deming, D., Henry, G. W., Williamson, M. H., Sing, D. K., Lopez-Morales, M., Ih, J., Sanz-Forcada, J., Lavvas, P., Ballester, G. E., Evans, T. M., Munoz, A. G., dos Santos, L. A.,
The Hubble PanCET program: A metal-rich atmosphere for the inflated hot Jupiter HAT-P-41b,
The Astrophysical Journal, 2021, Volume 161, Pages 51,
DOI: 10.3847/1538-3881/abc8f4.
Annotation
We present a comprehensive analysis of the 0.3–5 μm transit spectrum for the inflated hot Jupiter HAT-P-41b. The planet was observed in transit with Hubble STIS and WFC3 as part of the Hubble Panchromatic Comparative Exoplanet Treasury (PanCET) program, and we combine those data with warm Spitzer transit observations. We extract transit depths from each of the data sets, presenting the STIS transit spectrum (0.29–0.93 μm) for the first time. We retrieve the transit spectrum both with a free-chemistry retrieval suite (AURA) and a complementary chemical equilibrium retrieval suite (PLATON) to constrain the atmospheric properties at the day–night terminator. Both methods provide an excellent fit to the observed spectrum. Both AURA and PLATON retrieve a metal-rich atmosphere for almost all model assumptions (most likely O/H ratio of log10Z/Zo=1.46-0.68+0.53 and log10Z/Zo=2.33-0.25+0.23, respectively); this is driven by a 4.9σ detection of H2O as well as evidence of gas absorption in the optical (>2.7σ detection) due to Na, AlO, and/or VO/TiO, though no individual species is strongly detected. Both retrievals determine the transit spectrum to be consistent with a clear atmosphere, with no evidence of haze or high-altitude clouds. Interior modeling constraints on the maximum atmospheric metallicity (log10Z/o<1.7) favor the AURA results. The inferred elemental oxygen abundance suggests that HAT-P-41b has one of the most metal-rich atmospheres of any hot Jupiters known to date. Overall, the inferred high metallicity and high inflation make HAT-P-41b an interesting test case for planet formation theories.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Yachmenev, A., Campargue, A., Yurchenko, S. N., Küpper, J., Tennyson, J.,
Electric quadrupole transitions in carbon dioxide,
The Journal of Chemical Physics, 2021, Volume 154, Article 211104,
DOI: 10.1063/5.0053279, https://doi.org/10.1063/5.0053279.
Annotation
Recent advances in high sensitivity spectroscopy have made it possible, in combination with accurate theoretical predictions, to observe, for the first time, very weak electric quadrupole transitions in a polar polyatomic molecule of water. Here, we present accurate theoretical predictions of the complete quadrupole rovibrational spectrum of a non-polar molecule CO2, important in atmospheric and astrophysical applications. Our predictions are validated by recent cavity enhanced absorption spectroscopy measurements and are used to assign few weak features in the recent ExoMars Atmospheric Chemistry Suite mid-infrared spectroscopic observations of the Martian atmosphere. Predicted quadrupole transitions appear in some of the mid-infrared CO2 and water vapor transparency regions, making them important for detection and characterization of the minor absorbers in water- and CO2 -rich environments, such as those present in the atmospheres of Earth, Venus, and Mars.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Wang, J., Hu, C. L., Liu, A. W., Sun, Y. R., Tan, Y., Hu, S.-M.,
Saturated absorption spectroscopy near 1.57 μm and revised rotational line list of 12C16O,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 270, Article 107717,
DOI: 10.1016/j.jqsrt.2021.107717, https://doi.org/10.1016/j.jqsrt.2021.107717.
Annotation
Molecular transitions provide natural frequency standards for spectroscopy, telecommunication, and astrophysics. The frequency accuracy is also crucial in various tests of fundamental physics. A comb-locked cavity ring-down spectrometer measured lamb dips of sixty-one 12C16O transitions around 1.57 μm in the second overtone band. The positions were determined with an accuracy of a few kHz. A new set of rotational spectroscopic parameters was derived with 30 ground state combination difference for the ground vibrational state with a standard deviation of 4.5 kHz. It results in a refinement of the ro-vibrational spectroscopic constants for the v=3 vibrational state. These parameters allow the pure rotational line lists of the and ν=0 ← 0 in ν=3 ←3 the 112 GHz – 3.89 THz regions.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Perevalov, V. I., Trokhimovskiy, A. Y., Lukashevskaya, A. A., Korablev, O. I., Fedorova, A., Montmessin, F.,
Magnetic dipole and electric quadrupole absorption in carbon dioxide,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 259, Article 107408,
DOI: 10.1016/j.jqsrt.2020.107408, https://doi.org/10.1016/j.jqsrt.2020.107408.
Annotation
Magnetic dipole and electric quadrupole absorption in carbon dioxide are addressed in details. The selection rules for both processes are presented. The equations for the line intensities are given. In the case of the quadrupole absorption the Herman-Wallis functions are derived. The results of the present paper were used in the analysis of the carbon dioxide absorption band at 3.3 µm in the atmosphere of Mars (Trokhimovskiy A, Perevalov V, Korablev O, Fedorova A, Olsen KS, Bertaux JL, Patrakeev A, Shakun A, Montmessin F, Lefèvre F, Lukashevskaya A. First observation of the magnetic dipole CO2 absorption band at 3.3 µm in the atmosphere of Mars by ExoMars Trace Gas Orbiter ACS instrument. A&A 639, A142 (2020)). The retrieved from the Martian atmosphere spectra vibrational transition magnetic dipole moment for the 01111–00001 (ν2+ν3) band of 12C16O2 M|Δl2|01111←00001=0.96μN (where μN is nuclear magneton) is one order of magnitude larger than the gyromagnetic ratio in the case of the rotation-induced magnetic dipole moment.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Kazakov, K. V., Vigasin, A. A.,
Vibrational magnetism and the strength of magnetic dipole transition within the electric dipole forbidden ν2 + ν3 absorption band of carbon dioxide,
Molecular Physics, 2021, Volume 119, Article e1934581/1-12,
DOI: 10.1080/00268976.2021.193458, https://doi.org/10.1080/00268976.2021.193458.
Annotation
The theory of vibrational magnetism in symmetric linear molecule is reviewed and extended taking an isolated CO2 molecule as example. The order of magnitude of the magnetic-dipole transition moment is evaluated for the nominally forbidden ν2+ν3 absorption band. Our consideration is inspired by a recent observation of an unconventional series of spectral lines obeying ΔJ=0,±1 selection rules in the Martian atmosphere near 3.3 μm [A. Trokhimovskiy, V. Perevalov, O. Korablev, A.A. Fedorova, K.S. Olsen, J.-L. Bertaux, A. Patrakeev, A. Shakun, F. Montmessin, F. Lefevre, and A. Lukashevskaya, Astron. Astrophys. 639, A142 (2020)] assigned to magnetic transitions within ν2+ν3 absorption band in 12C16O2. Here we adduce arguments that the assignment of these lines requires further examination. It is shown that the integrated intensity of ν2+ν3 band derived from either observation in the Martian atmosphere or in the laboratory controlled conditions exceeds notably the value which might be theoretically expected for the magnetic-dipole transition.
Molecular Physics is a well-established international journal containing original research papers on chemical physics. The journal considers all aspects of the physics and biophysics of molecules, particularly the structure and dynamics of individual molecules and molecular assemblies. The journal also publishes papers on fundamental reaction kinetics and the structure and reactivity of molecules adsorbed on surfaces and at interfaces. Contributions are full papers, preliminary communications, research notes or review articles.
Building on two centuries' experience, Taylor & Francis has grown rapidly over the last two decades to become a leading international academic publisher. With offices in London, Brighton, Basingstoke and Abingdon in the UK, New York and Philadelphia in the USA and Singapore and Melbourne in the Pacific Rim, the Taylor & Francis Group publishes more than 1000 journals and around 1,800 new books each year, with a books backlist in excess of 20,000 specialist titles.
We are providers of quality information and knowledge that enable our customers to perform their jobs efficiently, continue their education, and help contribute to the advancement of their chosen markets. Our customers are researchers, students, academics and increasingly professionals.
Taylor & Francis Group is an Informa business (www.informa.com). Informa plc is the global information provider for the academic, professional and commercial markets.
Du, Y., Tsankov, T. V., Luggenhölscher, D., Czarnetzki, U.,
Time evolution of CO2 ro-vibrational excitation in a nanosecond discharge measured with laser absorption spectroscopy,
Journal of Physics D: Applied Physics, 2021, Volume 54, Article 365201,
DOI: 10.1088/1361-6463/ac03e7.
Annotation
O2 dissociation stimulated by vibrational excitation in non-equilibrium discharges has drawn lots of attention. Nanosecond (ns) discharges are known for their highly non-equilibrium conditions. It is therefore of interest to investigate the CO2 excitation in such discharges. In this paper, we demonstrate the ability for monitoring the time evolution of CO2 ro-vibrational excitation with a well-selected wavelength window around 2289.0 cm−1 and a single continuous-wave quantum cascade laser with both high accuracy and temporal resolution. The rotational and vibrational temperatures for both the symmetric and the asymmetric modes of CO2 in the afterglow of CO2 + He ns-discharge were measured with a temporal resolution of 1.5 μs. The non-thermal feature and the preferential excitation of the asymmetric stretch mode of CO2 were experimentally observed, with a peak temperature of Tv3, max = 966 ± 1.5 K, Tv1,2, max = 438.4 ± 1.2 K and Trot = 334.6 ± 0.6 K reached at 3 μs after the nanosecond pulse. In the following relaxation process, an exponential decay with a time constant of 69 μs was observed for the asymmetric stretch (001) state, consistent with the dominant deexcitation mechanism due to VT transfer with He and deexcitation on the wall. Furthermore, a synchronous oscillation of the gas temperature and the total pressure was also observed and can be explained by a two-line thermometry and an adiabatic process. The period of the oscillation and its dependence on the gas components is consistent with a standing acoustic wave excited by the ns-discharg
A major international journal reporting significant new results in all aspects of applied physics research. We welcome experimental, computational (including simulation and modelling) and theoretical studies of applied physics, and also studies in physics-related areas of biomedical and life sciences. Research papers are welcomed in the following areas:
Applied Magnetism and Applied Magnetic Materials including;
preparation, properties and applications of bulk hard and soft magnetic materials
preparation, properties and applications of magnetic thin films and multilayers
magnetic phenomena with applications
applications of magnetic oxides
magnetocaloric effect: materials and devices
nanomagnetism
spin electronic materials and devices
magnetic recording materials and devices
magnetic sensors and transducers
computational micro-magnetism, simulation and modelling
biomagnetism: nanoparticles, separation, sensors and imaging
Photonics and Semiconductor Device Physics including;
wide and narrow bandgap semiconductor properties and applications
high speed and high frequency electronic devices
photonic bandgap structures and metamaterials
silicon photonics, devices and applications
quantum structures – physics and applications
micro- and nanostructured materials, devices and applications
molecular electronics
single photon sources and detectors
solid state and semiconductor lasers
nonlinear optics and ultrafast optics
terahertz science and technology
negative index materials
optoelectronic and electro-optic properties and applications
displays
organic semiconductor LEDs
biophotonics, high throughput screening and assay technology
imaging and detector technology, photoreceivers
Plasmas and Plasma-Surface Interactions including;
low-pressure glow discharges and vacuum arcs
high-pressure non-equilibrium and thermal plasmas
non-ideal plasmas
electron, ion, and neutral particle beams
homogeneous and heterogeneous plasma chemistry
waves, instabilities, and streamers
complex and dusty plasmas
fundamental data for modelling and diagnostics
applications to:
materials processing
generation of coherent and incoherent radiation
biological and environmental systems
other systems
Applied Surfaces and Interfaces including;
surface and interface growth techniques
formation of nanostructures, including semiconductors, metals and organic materials
nanoscale mechanical properties of interfaces and residual stresses
surface and interface modification and control by:
ion implementation
thermal processes
chemical processes
other processes
tribology
characterization and studies of surfaces and interfaces:
linear and nonlinear optical probes
electron probes
ultraviolet and x-ray probes
scanning probes: STM, AFM, SNOM etc.
other surface-sensitive probes
properties of solid-liquid interfaces
properties of biological interfaces
atomic-scale simulation and modelling
surface and interface theory related to applications
Structure and Properties of Matter including;
mechanical, thermal, acoustic and ultrasonic properties of condensed matter
structure, morphology and growth of solids
properties and defect structures of thin films
physics of particulate matter
biological matter
dielectric phenomena
electrical insulation
metamaterials
Research papers. Reports of original research work; not normally more than 8500 words (10 journal pages).
Fast Track Communications. Short, timely articles of high impact and high quality, with a strict page limit of 3500 words (4 journal pages).
Topical reviews. Timely review articles on an emerging field commissioned by the Editorial Board.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
Guo, R., Teng, J., Dong, H., Zhang, T., Li, D., Wang, D.,
Line parameters of the P-branch of (30012) ← (00001) 12C16O2 band measured by comb-assisted, Pound-Drever-Hall locked cavity ring-down spectrometer,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 264, Article 107555,
DOI: 10.1016/j.jqsrt.2021.107555, https://doi.org/10.1016/j.jqsrt.2021.107555.
Annotation
This article presents an accurate measurement of line parameters for the P-branch of (30012)←(00001) 12C16O2 band with rotational quantum number extending to -72. The spectrometer has a temperature stability of below 0.5 mK at 296 K and a cavity leakage of 0.068 mTorr/hour. An optical frequency comb is employed to measure the absolute transition frequencies. The measured data are processed using multi-spectrum fitting method with different line-shape models to retrieve line positions, intensities, and other line-shape parameters. The correlation between Dicke narrowing and speed-dependent broadening is studied. The measured parameters are compared to a series of spectroscopic databases and previously published results.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Fleurbaey, H., Grilli, R., Mondelain, D., Kassi, S., Yachmenev, A., Yurchenko, S. N., Campargue, A.,
Electric-quadrupole and magnetic-dipole contributions to the ν2 + ν3 band of carbon dioxide near 3.3 μm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 266, Article 107558,
DOI: 10.1016/j.jqsrt.2021.107558, https://doi.org/10.1016/j.jqsrt.2021.107558.
Annotation
The recent detections of electric-quadrupole (E2) transitions in water vapor and magnetic-dipole (M1) transitions in carbon dioxide have opened a new field in molecular spectroscopy. While in their present status, the spectroscopic databases provide only electric-dipole (E1) transitions for polyatomic molecules (H2O, CO2, N2O, CH4, O3…), the possible impact of weak E2 and M1 bands to the modeling of the Earth and planetary atmospheres has to be addressed. This is especially important in the case of carbon dioxide for which E2 and M1 bands may be located in spectral windows of weak E1 absorption. In the present work, a high sensitivity absorption spectrum of CO2 is recorded by Optical-Feedback-Cavity Enhanced Absorption Spectroscopy (OFCEAS) in the 3.3 µm transparency window of carbon dioxide. The studied spectral interval corresponds to the region where M1 transitions of the ν2+ν3 band of carbon dioxide were recently identified in the spectrum of the Martian atmosphere. Here, both M1 and E2 transitions of the ν2+ν3 band are detected by OFCEAS. Using recent ab initio calculations of the E2 spectrum of 12C16O2, intensity measurements of five M1 lines and three E2 lines allow us to disentangle the M1 and E2 contributions. Indeed, E2 intensity values (on the order of a few 10–29 cm/molecule) are found in reasonable agreement with ab initio calculations while the intensity of the M1 lines (including an E2 contribution) agree very well with recent very long path measurements by Fourier Transform spectroscopy. We thus conclude that both E2 and M1 transitions should be systematically incorporated in the CO2 line list provided by spectroscopic databases.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Borkov, Y. G., Solodov, A. M., Solodov, A. A., Perevalov, V. I.,
Line intensities of the 01111–00001 magnetic dipole absorption band of 12C16O2: Laboratory measurements,
Journal of Molecular Spectroscopy, 2021, Volume 376, Article 111418,
DOI: 10.1016/j.jms.2021.111418, https://doi.org/10.1016/j.jms.2021.111418.
Annotation
The spectra of carbon dioxide in the 3.3 µm region were recorded at three pressures using Bruker IFS 125 HR Fourier transform spectrometer and a 30 m base multipass gas cell of V.E. Zuev Institute of Atmospheric Optics SB RAS. Several lines of the 01111–00001 (ν2 + ν3) magnetic dipole band of 12C16O2 were detected and their line intensities were measured. The vibrational transition magnetic dipole moment was fitted to the observed line intensities. The fitted value of the vibrational transition magnetic dipole moment of 0.71(1)µN is substantially smaller than the value of 0.96µN obtained in the result of the analysis of the Martian atmosphere spectra (here µN is the nuclear magneton). Using the known set of the effective Hamiltonian parameters and fitted value of the vibrational transition magnetic dipole moment the list of the line parameters of this band was generated for the HITRAN database. In addition the line intensities of the R-branch of the electric dipole 01111–00001 band of the 16O12C18O isotopologue were measured for the first time.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
A. Owens, J. Tennyson and S.N. Yurchenko,
ExoMol line lists -- XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 502, Pages 1128-1135,
DOI: 10.1093/mnras/staa4041.
Annotation
Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles methodologies, comprehensive molecular line lists for KOH and NaOH that are applicable for temperatures up to T = 3500 K are presented. The KOH OYT4 line list covers the 0–6000 cm−1 (wavelengths λ > 1.67 μm) range and comprises 38 billion transitions between 7.3 million energy levels with rotational excitation up to J = 255. The NaOH OYT5 line list covers the 0–9000 cm−1 (wavelengths λ > 1.11 μm) range and contains almost 50 billion lines involving 7.9 million molecular states with rotational excitation up to J = 206. The OYT4 and OYT5 line lists are available from the ExoMol database at www.exomol.com and should greatly aid the study of hot rocky exoplanets.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
G. Del Zanna, K. P. Dere, P. R. Young, E. Landi,
CHIANTI -- an atomic database for emission lines -- Paper XVI: Version 10, further extensions,
The Astrophysical Journal, 2021, Volume 909, Pages 12,
DOI: 10.3847/1538-4357/abd8ce.
Annotation
arXiv: arXiv:2011.05211
We present version 10 of the CHIANTI package. In this release, we provide updated atomic models for several helium-like ions and for all the ions of the beryllium, carbon and magnesium isoelectronic sequences that are abundant in astrophysical plasmas. We include rates from large-scale atomic structure and scattering calculations that are in many cases a significant improvement over the previous version, especially for the Be-like sequence, which has useful line diagnostics to measure the electron density and temperature. We have also added new ions and updated several of them with new atomic rates and line identifications. Also, we have added several improvements to the IDL software, to speed up the calculations and to estimate the suppression of dielectronic recombination.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Aleksandra O.Koroleva, Tatyana A.Odintsova, Mikhail Yu.Tretyakov, Olivier Pirali, Alain Campargue,
The foreign-continuum absorption of water vapour in the far-infrared (50–500 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 261, Article 107486,
DOI: 10.1016/j.jqsrt.2020.107486, https://doi.org/10.1016/j.jqsrt.2020.107486.
Annotation
We investigated the continuum absorption of water vapour diluted in nitrogen, oxygen and air in the range of the pure rotational band of the water molecule (50-500 cm−1). Spectra recordings were performed at room temperature with a Fourier transform spectrometer associated to a 151-m multipass gas cell located at the AILES beamline of SOLEIL synchrotron facility. The study includes the first laboratory measurements in the wide 90-330 cm−1 interval. Tests of the baseline stability, crucial for the continuum determination, are reported together with the expected pressure dependences of the continuum absorption, measured over different pressure ramps. Retrieved foreign-continuum cross-sections are found in good agreement with literature values available in the lower and upper parts of the studied frequency range. The reported results validate the MT_CKD foreign-continuum empirical model, widely used in atmospheric applications, even if some overestimation of the MT_CKD values is noted in the centre of the band where experimental data were absent.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Moncef, D., Fainana, M., Saleh Q., Badrudd Zaheer, A.,
Depolarizing isotropic collisions of the CN solar molecule with electrons,
Research in Astronomy and Astrophysics, 2020, Volume 20, Pages 210,
DOI: 10.1088/1674-4527/20/12/210.
Annotation
Existence of linear polarization, formed by anisotropic scattering in the photosphere, has been demonstrated observationally as well as theoretically and is called second solar spectrum (SSS). The SSS is distinguished by its structure, which is rich in terms of information. In order to analyze the SSS, it is necessary to evaluate the (de)polarizing effect of isotropic collisions between CN solar molecules and electrons or neutral hydrogen atoms. This work is dedicated to calculations of the polarization transfer rates associated with CN–electron isotropic collisions. We show that usual rates serve as a proxy for polarization transfer rates. Then, we take advantage of available usual excitation collisional rates obtained via sophisticated quantum methods in order to derive the polarization transfer rates for the X2Σ+– B2Σ+ (violet) and X2Σ+–A2Π (red) systems of CN. Our approach is based on the infinite order sudden (IOS) approximation and can be applied for other solar molecules. We discuss the effectiveness of collisions with electrons on the SSS of the CN lines. Our results contribute to reducing the degree of complication in modeling the formation of the SSS of CN.
Journal
Research in Astronomy and Astrophysics [Research in Astronomy and Astrophysics].
Syme, A.-M., McKemmish, L. K,
Experimental energy levels of 12C14N through MARVEL analysis,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 499, Pages 25-39,
DOI: 10.1093/mnras/staa2791.
Annotation
The cyano radical (CN) is a key molecule across many different factions of astronomy and chemistry. Accurate, empirical rovibronic energy levels with uncertainties are determined for eight doublet states of CN using the marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. 40 333 transitions were validated from 22 different published sources to generate 8083 spin-rovibronic energy levels. The empirical energy levels obtained from the marvel analysis are compared to current energy levels from the mollist line list. The mollist transition frequencies are updated with marvel energy level data which brings the frequencies obtained through experimental data up to 77.3 per cent from the original 11.3 per cent, with 92.6 per cent of the transitions with intensities over 10−23 cm molecule−1 at 1000 K now known from experimental data. At 2000 K, 100.0 per cent of the partition function is recovered using only marvel energy levels, while 98.2 per cent is still recovered at 5000 K.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
Roland Tóbiás, Tibor Furtenbacher, Irén Simkó, Attila G. Császár, Meissa L. Diouf, Frank M. J. Cozijn, Joey M. A. Staa, Edcel J. Salumbides & Wim Ubachs,
Spectroscopic-network-assisted precision spectroscopy and its application to water,
Nature Communications, 2020, Volume 11, Pages 1708,
DOI: 10.1038/s41467-020-15430-6, https://doi.org/10.1038/s41467-020-15430-6.
Annotation
Frequency combs and cavity-enhanced optical techniques have revolutionized molecular spectroscopy: their combination allows recording saturated Doppler-free lines with ultrahigh precision. Network theory, based on the generalized Ritz principle, offers a powerful tool for the intelligent design and validation of such precision-spectroscopy experiments and the subsequent derivation of accurate energy differences. As a proof of concept, 156 carefully-selected near-infrared transitions are detected for H216O, a benchmark system of molecular spectroscopy, at kHz accuracy. These measurements, augmented with 28 extremely-accurate literature lines to ensure overall connectivity, allow the precise determination of the lowest ortho-H216O energy, now set at 23.794 361 22(25) cm−1, and 160 energy levels with similarly high accuracy. Based on the limited number of observed transitions, 1219 calibration-quality lines are obtained in a wide wavenumber interval, which can be used to improve spectroscopic databases and applied to frequency metrology, astrophysics, atmospheric sensing, and combustion chemistry.
Nature Communications is an open access, multidisciplinary journal dedicated to publishing high-quality research in all areas of the biological, health, physical, chemical, Earth, social, mathematical, applied, and engineering sciences. Papers published by the journal aim to represent important advances of significance to specialists within each field.
We are committed to providing an efficient service for both authors and readers. Our team of independent editors make rapid and fair publication decisions. Prompt dissemination of accepted papers to a wide readership and beyond is achieved through a programme of continuous online publication.
S. N. Mikhailenko, S. Kassi, D. Mondelain, and A. Campargue,
Water vapor absorption between 5690 and 8340 cm−1: accurate empirical line centers and validation tests of calculated line intensities,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 245, Article 106840,
DOI: 10.1016/j.jqsrt.2020.106840, https://doi.org/10.1016/j.jqsrt.2020.106840.
Annotation
An accurate empirical list of 57,995 transitions is constructed for natural water in the 5690–8340 cm−1near infrared region (1.76–1.20 µm). The new list represents an updated version of the list reported in Mikhailenko et al. (2016). The spectral range is extended to lower energy and the transition frequencies benefited from a series of recent measurements by comb-assisted cavity ring down spectroscopy (CA-CRDS).
The line list construction uses as starting point the variational line lists computed on the basis of the results of Schwenke and Partridge for the six most abundant water isotopologues (H216O, H218O, H217O, HD16O, HD18O, HD17O). Variational line positions are replaced by position values calculated from empirical rotation-vibration energy levels. The set of required empirical energy levels is improved in accuracy and enlarged, in particular for the minor isotopologues. A large number of energy levels and thus transition frequencies, relying on spectra recorded by CA-CRDS, have accuracy on the order of 10−4 cm−1. All the transitions are provided with unique vibrational labeling supported by effective Hamiltonian calculations in case of ambiguity.
A detailed comparison is presented with the list of natural water included in the HITRAN2016 database and with the very recent H216O and H218O lists reported in Conway et al. (2020). The advantage of our list in terms of line position accuracy is demonstrated and illustrated by direct comparison with CRDS recordings at disposal. Intensity comparison shows a general agreement but a number of weaknesses of the most recent intensity calculations are evidenced. All the considered theoretical line lists include a few bands (e.g. 4ν2, 5ν2, ν1+2ν2 and ν1+3ν2) with intensities deviating significantly from the observations.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Vasilenko, I.A., Naumenko, O.V. & Horneman, VM.,
Expert List of Absorption Lines of the SO2 Molecule in the 2000–3000 cm–1 Spectral Region,
Atmospheric and Oceanic Optics, 2020, Volume 33, Pages 443–448,
DOI: 10.1134/S1024856020050188, https://doi.org/10.1134/S1024856020050188.
Annotation
A detailed high-accuracy list of the SO2 molecule absorption lines was obtained in the 2000–3000 cm–1 spectral region, which is important for atmospheric applications, based on a combination of the high-accuracy data on experimental energy levels and variational calculations of the intensities of vibrational-rotational transitions. The expert list contains 70 565 absorption lines with an intensity cutoff 1.0E-27 cm/molecule. The results obtained are compared with the published data.
Journal
Atmospheric and Oceanic Optics [Atmos.Oceanic Optics], Наука,
ISSN: 0235-6880, http://ao.iao.ru/en/home/.
Atmospheric and Oceanic Optics is the English edition of the Russian monthly academic journal Optika Atmosfery i Okeana translated and published by the Institute of Atmospheric Optics.
The Atmospheric and Oceanic Optics presents experimental and theoretical articles relevant to a wide range of problems of atmospheric and ocean optics, ecology, and Earth's climate. The journal's coverage includes:
- scattering and transfer of optical waves,
- spectroscopy of atmospheric gases,
- turbulent and nonlinear optical phenomena,
- adaptive optics,
- remote (ground-based, airborne, and spaceborne) sensing of the atmosphere and the surface,
- methods for solution of inverse problems,
- new equipment for optical investigations,
- development of computer programs and databases for optical studies.
Specialized issues of the journal regularly present proceedings of regional and international scientific conferences and meetings, such as Siberian Aerosols and Atomic and Molecular Pulsed Lasers (AMPL). Various topical issues are devoted to studies of atmospheric ozone, adaptive, nonlinear, and coherent optics, regional climate-ecological monitoring, and other subjects.
Daniel D. Lee, Fabio A. Bendana, Anil P. Nair, Daniel I. Pineda, R. Mitchell Spearrin,
Line mixing and broadening of carbon dioxide by argon in the v3 bandhead near 4.2 μm at high temperatures and high pressures,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 253, Article 107135,
DOI: 10.1016/j.jqsrt.2020.107135, https://doi.org/10.1016/j.jqsrt.2020.107135.
Annotation
Temperature-dependent line mixing and line broadening parameters were empirically-determined for rovibrational transitions (J = 99–145) in the (0000 → 0001) and (0110 → 0111) bandheads of carbon dioxide near 4.2 µm. Collisional effects by argon on the high rotational energy lines (E″ = 3920–8090 cm-1) in the R-branch were studied over a range of temperatures from 1200–3000 K in a shock tube. Measured absorption spectra comprising the target lines in an argon bath gas at near-atmospheric pressures were fit with Voigt profiles to determine line-broadening coefficients, with temperature dependence accounted by a power law. With line broadening established, line-mixing effects were examined at elevated pressures up to 58 atm and similar temperatures, reflecting conditions in high-pressure combustion environments. A modified exponential gap model for line mixing was developed to capture the pressure and temperature dependence of collisional transfer rates for the bandhead region using the relaxation matrix formalism.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Daniil V. Oparin, Nikolai N. Filippov, Ivan M. Grigoriev, Alexander P. Kouzov,
Non-empirical calculations of rotovibrational band wings: Carbon dioxide–rare gas mixtures,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 247, Article 106950,
DOI: 10.1016/j.jqsrt.2020.106950., https://doi.org/10.1016/j.jqsrt.2020.106950..
Annotation
We consider spectral characteristics of rotational perturbation for CO2-Rg collisions (Rg = Ar, Xe) using molecular torques time correlation function and three-dimensional classical trajectories without several conventionally used simplifications. The results are applied to the band wing calculation. The calculated wing profiles depend on the potential energy surface and agree well with the experimental data. The relative contributions of collision-induced absorption and the role of dimer absorption are discussed.
(https://www.sciencedirect.com/science/article/pii/S0022407319309537)
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Fan, Z., Luo, C., Fan, Q., Ma, H., Fu, J., Ma, J., Xu, Y., Li, H., Zhang, Y.,
Theoretical prediction on the R-branch lines for the first overtone transitions in the ground electronic state of 12C16O,
AIP Advances, 2020, Volume 10, Article 035316-1-11,
DOI: 10.1063/1.5143429, https://doi.org/10.1063/1.5143429.
Annotation
An analytical formula for the diatomic R-branch emission lines that was recently tested as a universal expression has been further modified based on the difference algebraic converging method. The tiny experimental line errors that may lead to amplified errors in the determination of high J lines were taken into account in the formula. Applications are presented for the R-branch emission spectra of (2-0), (3-1), (6-4), and (7-5) overtone bands of the ground electronic state of 12C16O. The rotational constants and band origins that are consistent with those reported previously are determined through the analytical formula for predicting frequency for emission lines up to J = 110. The results are shown to not only compare favorably with available lower J lines, but also generate reasonable higher J lines for the overtone bands, which agree with data from the HITRAN database and other works.
AIP Advances is an open access journal publishing in all areas of physical sciences—applied, theoretical, and experimental. All published articles are freely available to read, download, and share. The journal prides itself on the belief that all good science is important and relevant. Our inclusive scope and publication standards make it an essential outlet for scientists in the physical sciences.
AIP Advances is a community-based journal, with a fast production cycle. The quick publication process and open-access model allows us to quickly distribute new scientific concepts. Our Editors, assisted by peer review, determine whether a manuscript is technically correct and original. After publication, the readership evaluates whether a manuscript is timely, relevant, or significant.
AIP Advances offers you:
Rapid publication
Free, permanent, online access
Worldwide media coverage
Creative Commons licensing
Hosting on AIP's Scitation® platform
Indexing on Web of Science and Google Scholar
Open Access Statement
AIP Advances is an open access journal. Articles published in AIP Advances are freely accessible, without restrictions, to the global public. Authors who publish in AIP Advances retain the copyright to their work under a Creative Commons license. Under this license, users are free to share and adapt the material in any format, provided appropriate credit is given. Visit the AIP Publishing Open Access Policy for more information about our policies on open access.
Dudás, E., Suas-David, N., Brahmachary, S., Kulkarni, V., Benidar, A., Kassi, S., Charles, C., Georges, R.,
High-temperature hypersonic Laval nozzle for non-LTE cavity ringdown spectroscopy,
The Journal of Chemical Physics, 2020, Volume 152, Issue 13, Article 134201,
DOI: 10.1063/5.0003886, https://doi.org/10.1063/5.0003886.
Annotation
A small dimension Laval nozzle connected to a compact high enthalpy source equipped with cavity ringdown spectroscopy (CRDS) is used to produce vibrationally hot and rotationally cold high-resolution infrared spectra of polyatomic molecules in the 1.67 µm region. The Laval nozzle was machined in isostatic graphite, which is capable of withstanding high stagnation temperatures. It is characterized by a throat diameter of 2 mm and an exit diameter of 24 mm. It was designed to operate with argon heated up to 2000 K and to produce a quasi-unidirectional flow to reduce the Doppler effect responsible for line broadening. The hypersonic flow was characterized using computational fluid dynamics simulations, Pitot measurements, and CRDS. A Mach number evolving from 10 at the nozzle exit up to 18.3 before the occurrence of a first oblique shock wave was measured. Two different gases, carbon monoxide (CO) and methane (CH4), were used as test molecules. Vibrational (Tvib) and rotational (Trot) temperatures were extracted from the recorded infrared spectrum, leading to Tvib = 1346 ± 52 K and Trot = 12 ± 1 K for CO. A rotational temperature of 30 ± 3 K was measured for CH4, while two vibrational temperatures were necessary to reproduce the observed intensities. The population distribution between vibrational polyads was correctly described with , while the population distribution within a given polyad (namely, the dyad or the pentad) was modeled correctly by , testifying to a more rapid vibrational relaxation between the vibrational energy levels constituting a polyad.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Yury G Borkov, A.M. Solodov, T.M. Petrova, A.A. Solodov, E.V. Karlovets, Valery Perevalov,
Fourier transform CO spectra near 1.19 μm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106790,
DOI: 10.1016/j.jqsrt.2019.106790.
Annotation
The absorption spectra of carbon monoxide have been recorded in the 8150–8466 cm−1 wavenumber regions using the IFS 125 HR Fourier transform spectrometer and a 30 m multipass cell with the White-type optical system. The spectra were recorded at spectral resolution of 0.012–0.014 cm−1, path length up to 1058 m, and at pressure range from 196 to 492 mbar. The temperature of the recordings was about 302 K. The lines of the 4–0 band of three isotopologues 12C16O, 13C16O and 12C18O were assigned. The effective dipole moment parameters describing the line intensities of the 4–0 band of 12C16O were fitted to the observed values of the line intensities. Then using the isotopic substitution equations they were recalculated to those of the minor isotopologues including the radioactive ones. The accuracy of the line intensity measurements varies between 2% and 3% for the strong unblended lines. The comparison of our measured line intensities to those of other authors and to HITRAN2016 database is given.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Context. This study is based on models of the first overtone (Δv = 2) bands of the monosubstituted isotopologues of CO at 2.3 μm in the spectrum of Arcturus (K2 III) and of the monosubstituted isotopologues of SiO at 4 μm in the spectrum of the red giant HD 196610 (M6 III).
Aims. We aim to investigate problems involving the computation of the first overtone bands of isotopologues of CO and SiO in the spectra of late-type stars and to determine isotopic abundances.
Methods. We used fits of theoretical synthetic spectra to the observed stellar molecular bands of CO and SiO for determining the abundances for isotopes of C, O, and Si.
Results. Fits of synthetic spectra of the 12C16O first overtone bands at 2.3 μm computed with three available line lists to the observed spectrum of Arcturus provide the same carbon abundance [C] = − 0.6 and isotopic ratio of carbon 12C/13C = 10 ± 2. However, the quality of fits to the observed spectrum differ for three line lists used. Furthermore, the derived oxygen isotopic ratio 16O/18O = 2000 ± 500 is larger than that known in the solar system, where 16O/18O = 500. The silicon isotopic ratio in the atmosphere of the red giant HD 196610 has been revised. Using the ExoMol SiO line list with appropriate statistical weights for the SiO isotopologues, the “non-solar” ratio 28Si:29Si:30Si = 0.86 ± 0.03:0.12 ± 0.02:0.02 ± 0.01 is obtained.
Conclusions. We find that: (a) the computed isotopic carbon and silicon ratios determined by the fits to the observed spectrum depend on the adopted abundance of C and Si, respectively; and (b) Correct treatment of the nuclear spin degeneracies parameter is of crucial importance for today’s application of HITRAN and ExoMol line lists in the astrophysical computations.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
Hubert Jóźwiak, Franck Thibault, H Cybulski, Nikodem Stolarczyk, M Gancewski, Piotr Wcislo :, January , DOI:,
Ab initio investigation of the line-shape parameters for atmosphere-relevant molecular systems,
Journal of Physics: Conference Series, 2020, Volume 1412, Article 132033,
DOI: 10.1088/1742-6596/1412/13/132033.
Annotation
We demonstrate the results of the first ab initio investigation of the line-shape parameters for two molecular systems important for atmospheric studies: CO-N2 and O2-N2 . We provide the pressure broadening and shift coefficients with their speed dependencies for purely rotational lines, calculated from highly accurate potential energy surfaces with the close-coupling scheme. This is the first, fully quantum approach to the problem of determination of the spectral line shapes for the systems important for terrestrial atmospheric measurements.
Journal
Journal of Physics: Conference Series [J. Phys.: Conf. Ser.], Institute of Physics Publishing,
e-ISSN: 1742-6596, http://iopscience.iop.org/1742-6596/.
If you would like more information regarding Journal of Physics: Conference Series please visit conferenceseries.iop.org, the new portal for IOP Publishing's conference proceedings services. Investment in this portal reflects IOP Publishing's commitment to its proceedings services, ensuring that authors, researchers and conference organizers continue to get the very best experience from our proceedings programme. Information and documentation about our proceedings have been completely rewritten and restructured, helping you to quickly and easily find what you need. If you are interested in publishing a proceedings with IOP Conference Series please visit our page for conference organizers.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
Campargue, A., Solodov, A. M., Solodov, A. A., Yachmenev, A., Yurchenko, S. N.,
Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 μm,
Physical Chemistry Chemical Physics, 2020, Volume 22, Pages 12476-12481,
DOI: 10.1039/D0CP01667E, https://doi.org/10.1039/D0CP01667E.
Annotation
Nowadays, the spectroscopic databases used for the modeling of Earth and planetary atmospheres provide only electric-dipole transitions for polyatomic molecules (H2O, CO2, N2O, CH4, O3…). Very recently, electric-quadrupole transitions have been detected in the high sensitivity cavity ring down spectrum (CRDS) of water vapour near 1.3 μm [A. Campargue et al., Phys. Rev. Res., 2020, 2, 023091, DOI: 10.1103/PhysRevResearch.2.023091]. This discovery paved the way to systematic searches of quadrupole transitions in water vapor and other polyatomic molecules. In the present work, on the basis of high accuracy ab initio predictions, H216O quadrupole lines are detected for the first time in the 5.4 μm and 2.5 μm regions where they are predicted to have their largest intensities (up to 10−26 cm per molecule). A total of twelve quadrupole lines are identified in two high sensitivity Fourier transform spectra recorded with a 1064 m path length. Ten lines in the 4030–4150 cm−1 region are assigned to the ν3 band while the lines near 1820 and 1926 cm−1 belong to the ν2 band. The derived line intensities which are largely above the dipole intensity cut-off of the standard spectroscopic databases, agree nicely with the theoretical predictions. We thus conclude that the calculated line list of quadrupole transitions, validated by the present measurements, should be incorporated in the spectroscopic databases.
PCCP publishes new, original research, covering the areas of physical chemistry, chemical physics and biophysical chemistry, and includes papers on:
biophysical chemistry, chemisorption and heterogeneous catalysis, clusters, colloid and interface science, computational chemistry and molecular dynamics, electrochemistry, energy transfer and relaxation processes, gas-phase kinetics and dynamics, laser-induced chemistry, liquids and solutions, materials science, molecular beam kinetics and spectroscopy, photochemistry and photophysics, physical chemistry of macromolecules and polymers, physisorption and chromatographic science, quantum chemistry and molecular structure, radiation chemistry, reactions in condensed phases, solid-state chemistry (microstructures and dynamics), spectroscopy of molecules and gas-phase complexes spectroscopy, statistical mechanics and quantum theory of the condensed phase, statistical mechanics of gaseous molecules and complexes, surface science, thermodynamics, zeolites and ion-exchange phenomena
The RSC is the largest organisation in Europe for advancing the chemical sciences. Supported by a worldwide network of members and an international publishing business, our activities span education, conferences, science policy and the promotion of chemistry to the public.
Chan, K. L., Valks, P., Slijkhuis, S., Koehler, C., Loyola, D.,
Total column water vapor retrieval for Global Ozone Monitoring Experience-2 (GOME-2) visible blue observations,
Atmospheric Measurement Techniques, 2020, Volume 13, Pages 4169-4193,
DOI: 10.5194/amt-13-4169-2020, 2020, https://doi.org/10.5194/amt-13-4169-2020, 2020.
Annotation
We present a new total column water vapor (TCWV) retrieval algorithm in the visible blue spectral band for the Global Ozone Monitoring Experience 2 (GOME-2) instruments on board the European Organisation for the Exploitation of Meteorological Satellites (EUMETSAT) Metop satellites. The blue band algorithm allows the retrieval of water vapor from sensors which do not cover longer wavelengths, such as the Ozone Monitoring Instrument (OMI) and the Copernicus atmospheric composition missions Sentinel-5 Precursor (S5P), Sentinel-4 (S4) and Sentinel-5 (S5). The blue band algorithm uses the differential optical absorption spectroscopic (DOAS) technique to retrieve water vapor slant columns. The measured water vapor slant columns are converted to vertical columns using air mass factors (AMFs). The new algorithm has an iterative optimization module to dynamically find the optimal a priori water vapor profile. This makes it better suited for climate studies than usual satellite retrievals with static a priori or vertical profile information from the chemistry transport model (CTM). The dynamic a priori algorithm makes use of the fact that the vertical distribution of water vapor is strongly correlated to the total column. The new algorithm is applied to GOME-2A and GOME-2B observations to retrieve TCWV. The data set is validated by comparing it to the operational product retrieved in the red spectral band, sun photometer and radiosonde measurements. Water vapor columns retrieved in the blue band are in good agreement with the other data sets, indicating that the new algorithm derives precise results and can be used for the current and forthcoming Copernicus Sentinel missions S4 and S5.
Atmospheric Measurement Techniques (AMT) is an international scientific journal dedicated to the publication and discussion of advances in remote sensing, in-situ and laboratory measurement techniques for the constituents and properties of the Earth’s atmosphere.
The main subject areas comprise the development, intercomparison and validation of measurement instruments and techniques of data processing and information retrieval for gases, aerosols, and clouds. The manuscript types considered for peer-reviewed publication are research articles, review articles, and commentaries.
AMT has an innovative two-stage publication process involving the scientific discussion forum Atmospheric Measurement Techniques Discussions (AMTD), which has been designed to:
foster scientific discussion;
maximize the effectiveness and transparency of scientific quality assurance;
enable rapid publication;
make scientific publications freely accessible.
In the first stage, papers that pass a rapid access peer-review are immediately published on the Atmospheric Measurement Techniques Discussions (AMTD) website. They are then subject to Interactive Public Discussion, during which the referees' comments (anonymous or attributed), additional short comments by other members of the scientific community (attributed) and the authors' replies are also published in AMTD. In the second stage, the peer-review process is completed and, if accepted, the final revised papers are published in AMT. To ensure publication precedence for authors, and to provide a lasting record of scientific discussion, AMTD and AMT are both ISSN-registered, permanently archived and fully citable.
Ranjan, S., Schwieterman, E. W., Harman, C., Fateev, A., Sousa-Silva, C., Seager, S., Hu, R.,
Photochemistry of anoxic abiotic habitable planet atmospheres: Impact of new H2O cross-sections,
The Astrophysical Journal, 2020, Volume 896, Pages 148,
DOI: 10.3847/1538-4357/ab9363.
Annotation
We present a study of the photochemistry of abiotic habitable planets with anoxic CO2–N2 atmospheres. Such worlds are representative of early Earth, Mars, and Venus and analogous exoplanets. Photodissociation of H2O controls the atmospheric photochemistry of these worlds through production of reactive OH, which dominates the removal of atmospheric trace gases. The near-UV (NUV; >200 nm) absorption cross sections of H2O play an outsized role in OH production; these cross sections were heretofore unmeasured at habitable temperatures (<373 K). We present the first measurements of NUV H2O absorption at 292 K and show it to absorb orders of magnitude more than previously assumed. To explore the implications of these new cross sections, we employ a photochemical model; we first intercompare it with two others and resolve past literature disagreement. The enhanced OH production due to these higher cross sections leads to efficient recombination of CO and O2, suppressing both by orders of magnitude relative to past predictions and eliminating the low-outgassing "false-positive" scenario for O2 as a biosignature around solar-type stars. Enhanced [OH] increases rainout of reductants to the surface, relevant to prebiotic chemistry, and may also suppress CH4 and H2; the latter depends on whether burial of reductants is inhibited on the underlying planet, as is argued for abiotic worlds. While we focus on CO2-rich worlds, our results are relevant to anoxic planets in general. Overall, our work advances the state of the art of photochemical models by providing crucial new H2O cross sections and resolving past disagreement in the literature and suggests that detection of spectrally active trace gases like CO in rocky exoplanet atmospheres may be more challenging than previously considered.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Pei, L., Min, Q., Du, Y., Wang, Z., Yin, B., Yang, K., Disterhoft, P., Pongetti, T., Zhu, L.,
Water vapor near-UV absorption: Laboratory sectrum, field evidence, and atmospheric impacts ,
Journal of Geophysical Research: Space Physics, 2020, Volume 124, Pages 14310-14324,
DOI: 10.1029/2019JD030724, https://doi.org/10.1029/2019JD030724.
Annotation
Absorption of solar radiation by water vapor in the near-UV region is a poorly understood but important issue in atmospheric science. To better understand water vapor near-UV absorption, we constructed a cavity ring-down spectrometer with bandwidth of 5 cm−1 (~0.05 nm) and obtained water vapor absorption cross sections at 1-nm increments in the 290- to 350-nm region. Water vapor displays structured absorption over this range with maximum and minimum cross sections of 8.4 × 10−25 and 1.6 × 10−25 cm2/molecule. Major water vapor absorption bands were observed at 293–295, 307–313, 319, 321–322, and 325 nm, with cross-section values higher than 4.0 × 10−25 cm2/molecule. To obtain further insight into major water vapor absorption bands, we measured water vapor absorption cross sections at 0.05-nm intervals in the 292- to 296-nm, 306- to 314-nm, and 317- to 326-nm region. Field UV residual spectra not only exhibited increased attenuation at higher atmospheric water vapor loadings but also showed structures suggested by the laboratory water vapor absorption spectrum. Spaceborne UV radiance spectra have spectral structures resembling the differential cross-section spectrum constructed from the laboratory wavelength-dependent water vapor absorption cross sections presented here. Incorporating water vapor absorption cross-section data into a radiative transfer model yielded an estimated energy budget of 0.26 W/m2 for the standard U.S. atmosphere and 0.76 W/m2 for the tropics. This shows that water vapor near-UV absorption is an important contributor for climate simulation and ozone retrievals.
GR: Space Physics publishes original research articles on the broad field of space physics, including aeronomy, magnetospheric physics, planetary atmospheres, ionospheres and magnetospheres, solar and interplanetary physics, cosmic rays, and heliospheric physics.
Wiley's Scientific, Technical, Medical, and Scholarly (STMS) business, also known as Wiley-Blackwell, serves the world's research and scholarly communities, and is the largest publisher for professional and scholarly societies. Wiley-Blackwell's programs encompass journals, books, major reference works, databases, and laboratory manuals, offered in print and electronically. Through Wiley InterScience, we provide online access to a broad range of STMS content through licensing agreements.
Our Professional/Trade (P/T) business serves professionals and consumers alike, producing books, subscription content, and information services, in all media, in targeted categories. Our portfolio of global brands includes For Dummies, Frommer's, Betty Crocker, Pillsbury, CliffsNotes, Webster's New World, J.K. Lasser, Jossey-Bass, Pfeiffer, and Sybex. Subject areas include business, technology, architecture, professional culinary, psychology, education, travel, health, religion, consumer reference, pets, and general interest.
Wiley Higher Education serves undergraduate, graduate, and advanced placement students, lifelong learners, and, in Australia, secondary school students. We publish educational materials in all media, notably through WileyPLUS, our integrated online suite of teaching and learning resources. Our programs target the sciences, engineering, computer science, mathematics, business and accounting, statistics, geography, hospitality and the culinary arts, education, psychology, and modern languages.
Alain Campargue, Samir Kassi, Andrey Yachmenev, Aleksandra A. Kyuberis, Jochen Küpper, and Sergei N. Yurchenko,
Observation of electric-quadrupole infrared transitions in water vapor,
Physical Review Research, 2020, Volume 2, Article 023091,
DOI: 10.1103/PhysRevResearch.2.023091, https://doi.org/10.1103/PhysRevResearch.2.023091.
Annotation
Molecular absorption of infrared radiation is generally due to rovibrational electric-dipole transitions. Electric-quadrupole transitions may still occur, but they are typically a million times weaker than electric-dipole transitions, rendering their observation extremely challenging. In polyatomic or polar diatomic molecules, rovibrational quadrupole transitions have never been observed. Here, we report the direct detection of quadrupole transitions in water vapor. The detected quadrupole lines have intensity largely above the standard dipole intensity cutoff of spectroscopic databases and thus are important for accurate atmospheric and astronomical remote sensing.
Journal
Physical Review Research [Phys. Rev. Research], American Physical Society.
The American Physical Society (APS) is a nonprofit membership organization working to advance and diffuse the knowledge of physics through its outstanding research journals, scientific meetings, and education, outreach, advocacy, and international activities. APS represents more than 50,000 members, including physicists in academia, national laboratories, and industry in the United States and throughout the world.
Jacquemart, D., Soulard, P., Lyulin, O. M.,
Recommended acetylene 12C2H2 line list in 13.6 μm spectral region: New measurements and global modeling,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 256, Article 10720,
DOI: 10.1016/j.jqsrt.2020.107200, https://doi.org/10.1016/j.jqsrt.2020.107200.
Annotation
Following a previous work on recommended 12C2H2 line list for the 13 − 248 cm–1 and 390 − 634 cm–1 spectral regions, the present work is dedicated on new measurements between 638 and 820 cm–1. Line intensities have been measured for 18 bands: only four of them were previously reported. The measurements allowed validating predictions based on the global modeling of the line positions and intensities performed within the framework of the method of effective operators. Using the present new measurements as well as previous measurements from literature, new fittings of the line intensities for the ∆P = 1 series of transitions have been performed. A complete calculated line list of 200 bands belonging of the ∆P = 1 series of transitions is propose
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Lyulin, O., Vasilchenko, S., Mondelain, D., Kassi, S., Campargue, A.,
The acetylene spectrum in the 1.45 μm window (6627–7065 cm–1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 253, Article 107057,
DOI: 10.1016/j.jqsrt.2020.107057, https://doi.org/10.1016/j.jqsrt.2020.107057.
Annotation
The high-resolution absorption spectrum of acetylene has been recorded at room temperature by high sensitivity cavity ring down spectroscopy (CRDS) in the 6627–7065 cm–1 region. The studied spectral range corresponds to a spectral interval of very weak absorption (an acetylene transparency window). The positions and intensities of more than 6500 lines are determined in the considered interval where previous intensity information was mostly missing. On the basis of previous studies and on effective Hamiltonian predictions, 3062 12C2H2, 462 12C13CH2 and 104 12C2HD absorption lines belonging to a total of 123 vibrational bands are assigned. For comparison, the HITRAN2016 database provides line parameters of only ten 12C2H2 bands in the same region. Spectroscopic parameters of 113 upper vibrational levels were derived from standard band-by-band fits of the line positions (typical rms values of the (obs.-calc.) deviations are better than 0.003 cm–1). Many bands are found to be affected by perturbations. The vibrational transition dipole moment squared and Herman-Wallis coefficients of 47 bands were derived from a fit of the measured intensity values. In order to generate a recommended line list in the region, the derived spectroscopic parameters and Herman-Wallis coefficients were used to compute the line parameters for these 47 bands while experimental position and intensity values were kept for the other bands. Overall, the obtained recommended list including a total of 5260 transitions will help to fill a spectral gap around 1.47 µm where very scarce spectroscopic information is provided in the current spectroscopic databases. When compared to the HITRAN list in the region, some important deviations concerning both line positions and line intensities are evidenced as a result of inaccurate high J extrapolations.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Zhao, G., Bailey, D. M., Fleisher, A. J., Hodges, J. T., Lehmann, K. K.,
Doppler-free two-photon cavity ring-down spectroscopy of a nitrous oxide (N2O) vibrational overtone transition,
Physical Review, A, 2020, Volume 101, Article 062509,
DOI: 10.1103/PhysRevA.101.062509, https://doi.org/10.1103/PhysRevA.101.062509.
Annotation
We report Doppler-free two-photon absorption of N2O at λ=4.53μm, measured by cavity ring-down spectroscopy. High power was achieved by optical self-locking of a quantum cascade laser to a linear resonator of finesse F=22730, and accurate laser detuning over a 400-MHz range was measured relative to an optical frequency comb. At a sample pressure of p=0.13kPa, we report a large two-photon cross section per molecule of σ(2)13=8.0×10−41cm4s for the Q(18) rovibrational transition at a resonant frequency of ν0=66179400.8MHz.
Journal
Physical Review, A [Phys. Rev. A], The American Physical Society,
ISSN: 1050-2947, http://pra.aps.org/.
"In the firm belief that an understanding of the nature of the physical universe will be of benefit to all humanity, the Society shall have as its objective the advancement and diffusion of the knowledge of physics."
The divisions, topical groups, forums, and sections play a vital role in the American Physical Society. Units aid the Society in fulfilling its mission to “advance and diffuse the knowledge of physics.” As part of a Society committed to member participation, the units provide opportunities for members to interact with colleagues with similar interests and to keep abreast of new developments in their specialized fields.
Odintsova, T. A., Fasci, E., Gravina, S., Gianfrani, L., Castrillo, A.,
Optical feedback laser absorption spectroscopy of N2O at 2 μm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 254, Article 107190,
DOI: 10.1016/j.jqsrt.2020.107190, https://doi.org/10.1016/j.jqsrt.2020.107190.
Annotation
We present high-accuracy measurements of the spectroscopic parameters of eight nitrous oxide transitions, mainly belonging to the P branch of the 3ν1+2ν2 vibrational band, in the spectral region around 4982 cm-1. We acquired absorption spectra in pure N2O samples, at room-temperature, by means of a diode laser based spectrometer in which the laser emission width was effectively narrowed by exploiting the optical feedback from a V-shaped high-finesse cavity. The spectrometer was assisted by a self-referenced optical frequency comb synthesizer for frequency calibration purposes. Light absorption from N2O molecules occurred inside a multiple reflections cell, which was placed on the transmission from the cavity. The successful application of a global fitting approach to a manifold of spectra, involving the symmetric uncorrelated version of quadratic speed-dependent hard collision profile, allowed us to determine line intensities with an overall relative uncertainty of 0.38%. We found a satisfactory agreement with data provided by the HITRAN and NOSD-1000 databases. Self-broadening coefficients, speed dependence components of the collisional line broadening, and Dicke narrowing parameters were also determined.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Sheng Zhouab, Wenbin Yang, Chengxing Liu, Lei Zhang, Benli Yu, Jingsong Li,
CO2-broadening coefficients for the NO2 transitions at 6.2 µm measured by mid-infrared absorption spectroscopy,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106754,
DOI: 10.1016/j.jqsrt.2019.106754.
Annotation
A continuous-wave (CW) quantum cascade laser (QCL)-based spectroscopic sensor is demonstrated to investigate the high-resolution spectra of 35 spectral lines of NO2 ranging from 1630.2 cm−1 to 1632.5 cm−1. The air-broadened half widths of two NO2 lines are compared with the HITRAN database to assess the performance of the system. The absorption spectra of the NO2 and CO2 mixtures at pressures of 10–90 mbar are measured to obtain the CO2-broadening coefficients. To the best of our knowledge, no measured CO2-broadening coefficients for the NO2 transitions in this region have been published previously. For signal processing of unresolved lines, a self-established spectral analysis algorithm integrated with the continuous wavelet transform is developed to calculate the second derivative for determining the number and position of individual peaks. The measurement results are useful for the design of a spectroscopic sensor for monitoring carbonated beverages production, tobacco puffing treatment, and food preservation.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
S.N.Mikhailenko, S.Béguier, T.A.Odintsova, M.Yu.Tretyakov, O.Piralid, A.Campargue,
The far-infrared spectrum of 18O enriched water vapour (40-700 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 253, Article 107105,
DOI: 10.1016/j.jqsrt.2020.107105, https://doi.org/10.1016/j.jqsrt.2020.107105.
Annotation
The rotational spectrum of water vapour highly enriched in 18O has been studied by high resolution (≈ 0.001 cm−1) Fourier transform spectroscopy at the AILES beam line of the SOLEIL synchrotron. The room temperature absorption spectrum has been recorded between 40 and 700 cm−1. The 18O enrichment of the sample was about 97% while the gas pressure and the absorption pathlength were set to 0.97 mbar and 151.75 m, respectively. The spectrum contains more than 4800 rotational transitions from seven water isotopologues (H218O, H216O, H217O, HD18O, HD16O, HD17O, D218O). The assignments were performed using known experimental energy levels as well as calculated line lists based on the results of Schwenke and Partridge. The amount and accuracy of the reported line positions represent an important extension compared to previous works. Overall, lines of about 2570 transitions are observed for the first time and 35, 41, 50, and 16 new energy levels are determined for H218O, H217O, HD18O, and HD17O, respectively. The set of derived energy levels shows a number of important differences from those recommended by an IUPAC-task group. Compared to the HITRAN2016 database, numerous deviations of line positions (up to 0.15 cm−1) are found for the H217O, H218O, HD17O, and HD18O species. Incomplete and wrong HITRAN's assignments of more than 90 transitions for H218O, H217O and HD18O are identified. Overall, the measured line positions will allow to significantly refine and complete the sets of empirical energy levels of H218O, H217O, HD18O and HD17O in the ground vibrational state.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Bai, X., Steimle, T. S.,
The stark effect, Zeeman effect, and transition dipole moments for the B 2Σ+ − X 2Σ+ band of aluminum monoxide, AlO,
The Astrophysical Journal, 2020, Volume 889, Pages 147,
DOI: 10.3847/1538-4357/ab6327.
Annotation
The experimentally measured radiative lifetimes and branching ratios were combined to determine the transition dipole moments for the B2Σ+(v = 0–3) → X2Σ+(v = 0–6) bands of aluminum monoxide, AlO, and compared with theoretical predictions. The B2Σ+–X2Σ+ (0, 1) band of a molecular beam sample of AlO was recorded at high spectral resolution both field-free and in the presence of static electric and magnetic fields. The 27Al(I = 5/2) hyperfine interaction in the B2Σ+(v = 0) state was analyzed. The observed Stark shifts were analyzed to produce permanent electric dipole moments of 1.94(8) D and 4.45(3) D for the B2Σ+(v = 0) and X2Σ+(v = 1) states, respectively. It is demonstrated that the observed Zeeman spectra can be simulated using an effective Hamiltonian with the associated expected g-factors for both the X2Σ+(v = 1) and B2Σ+(v = 0) states.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
We have conducted a re-analysis of publicly available Hubble Space Telescope Wide Field Camera 3 (HST WFC3) transmission data for the hot-Jupiter exoplanet WASP-43b, using the Bayesian retrieval package Tau-REx. We report evidence of AlO in transmission to a high level of statistical significance (>5σ in comparison to a flat model, and 3.4σ in comparison to a model with H2O only). We find no evidence of the presence of CO, CO2, or CH4 based on the available HST WFC3 data or on Spitzer IRAC data. We demonstrate that AlO is the molecule that fits the data to the highest level of confidence out of all molecules for which high-temperature opacity data currently exists in the infrared region covered by the HST WFC3 instrument, and that the subsequent inclusion of Spitzer IRAC data points in our retrieval further supports the presence of AlO. H2O is the only other molecule we find to be statistically significant in this region. AlO is not expected from the equilibrium chemistry at the temperatures and pressures of the atmospheric layer that is being probed by the observed data. Its presence therefore implies direct evidence of some disequilibrium processes with links to atmospheric dynamics. Implications for future study using instruments such as the James Webb Space Telescope are discussed, along with future opacity needs. Comparisons are made with previous studies into WASP-43b.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
Colon, K. D., Kreidberg, L., Welbanks, L., Line, M.R., Madhusudhan, N., Beatty, T., Tamburo, P., Stevenson, K. B., Mandell, A., Rodriguez, J. E., Barclay, T., Lopez, E. D., Stassun, K. G., Angerhausen, D., Fortney, J. J., James, D. J., Pepper, J., Ahlers, J.P., Plavchan, P., Awiphan, S., Kotnik, C., McLeod, K.K., Murawski, G., Chotani, H., LeBrun, D., Matzko, W., Rea, D., Vidaurri, M., Webster, S., Williams, J.K., Cox, L.S., Tan, N., Gilbert, E.A.,
An unusual transmission spectrum for the sub-Saturn KELT-11b suggestive of a subsolar water abundance,
The Astrophysical Journal, 2020, Volume 160, Pages 280,
DOI: 10.3847/1538-3881/abc1e9.
Annotation
We present an optical-to-infrared transmission spectrum of the inflated sub-Saturn KELT-11b measured with the Transiting Exoplanet Survey Satellite (TESS), the Hubble Space Telescope (HST) Wide Field Camera 3 G141 spectroscopic grism, and the Spitzer Space Telescope (Spitzer) at 3.6 μm, in addition to a Spitzer 4.5 μm secondary eclipse. The precise HST transmission spectrum notably reveals a low-amplitude water feature with an unusual shape. Based on free-retrieval analyses with varying molecular abundances, we find strong evidence for water absorption. Depending on model assumptions, we also find tentative evidence for other absorbers (HCN, TiO, and AlO). The retrieved water abundance is generally ≲0.1× solar (0.001–0.7× solar over a range of model assumptions), several orders of magnitude lower than expected from planet formation models based on the solar system metallicity trend. We also consider chemical-equilibrium and self-consistent 1D radiative-convective equilibrium model fits and find that they, too, prefer low metallicities ([M/H] ≲ −2, consistent with the free-retrieval results). However, all of the retrievals should be interpreted with some caution because they either require additional absorbers that are far out of chemical equilibrium to explain the shape of the spectrum or are simply poor fits to the data. Finally, we find that the Spitzer secondary eclipse is indicative of full heat redistribution from KELT-11b's dayside to nightside, assuming a clear dayside. These potentially unusual results for KELT-11b's composition are suggestive of new challenges on the horizon for atmosphere and formation models in the face of increasingly precise measurements of exoplanet spectra.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Danilovich, T., Gottlieb, C.A., Decin, L., Richards, A.M.S., Lee K.L.K., Kaminski, T., Patel, N.A., Young, K.H., Menten, K.M.,
Rotational spectra of vibrationally excited AlO and TiO in oxygen-rich stars,
The Astrophysical Journal, 2020, Volume 904, Pages 110,
DOI: 10.3847/1538-4357/abc079.
Annotation
Rotational transitions in vibrationally excited AlO and TiO—two possible precursors of dust—were observed in the 300 GHz range (1 mm wavelength) toward the oxygen-rich asymptotic giant branch (AGB) stars R Dor and IK Tau with ALMA, and vibrationally excited AlO was observed toward the red supergiant VY CMa with the SMA. The J = 11 → 10 transition of TiO in the v = 1 and 2 levels and the N = 9 → 8 transition in the v = 2 level of AlO were identified toward R Dor, the J = 11 → 10 line of TiO was identified in the v = 1 level toward IK Tau, and two transitions in the v = 1 and 2 levels of AlO were identified toward VY CMa. The newly derived high vibrational temperature of TiO and AlO in R Dor of 1800 ± 200 K and prior measurements of the angular extent confirm that the majority of the emission is from a region within ≲2R⋆ of the central star. A full radiative transfer analysis of AlO in R Dor yielded a fractional abundance of ∼3% of the solar abundance of Al. From a similar analysis of TiO a fractional abundance of ∼78% of the solar abundance of Ti was found. The observations provide indirect evidence that TiO is present in a rotating disk close to the star. Further observations in the ground and excited vibrational levels are needed to determine whether AlO, TiO, and TiO2 are seeds of the Al2O3 dust in R Dor, and perhaps in the gravitationally bound dust shells in other AGB stars with low mass-loss rates.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Lewis, N.K., Wakeford, H.R., MacDonald, R.J., Goyal, J. M., Sing, D. K., Barstow, J., Powell, D., Kataria, T., Mishra, I., Marley, M. S., Batalha, N. E., Moses, J.I., Gao, P., Wilson, T.J., Chubb, K. L., Mikal-Evans, T., Nikolov, N., Pirzkal, N., Spake, J.J., Stevenson, K.B., Valenti, J., Zhang, X.,
Into the UV: The atmosphere of the hot Jupiter HAT-P-41b revealed,
The Astrophysical Journal Letters, 2020, Volume 902, Pages L19,
DOI: 10.3847/2041-8213/abb77f.
Annotation
For solar system objects, ultraviolet spectroscopy has been critical in identifying sources of stratospheric heating and measuring the abundances of a variety of hydrocarbon and sulfur-bearing species, produced via photochemical mechanisms, as well as oxygen and ozone. To date, fewer than 20 exoplanets have been probed in this critical wavelength range (0.2–0.4 μm). Here we use data from Hubble's newly implemented WFC3 UVIS G280 grism to probe the atmosphere of the hot Jupiter HAT-P-41b in the ultraviolet through optical in combination with observations at infrared wavelengths. We analyze and interpret HAT-P-41b's 0.2–5.0 μm transmission spectrum using a broad range of methodologies including multiple treatments of data systematics as well as comparisons with atmospheric forward, cloud microphysical, and multiple atmospheric retrieval models. Although some analysis and interpretation methods favor the presence of clouds or potentially a combination of Na, VO, AlO, and CrH to explain the ultraviolet through optical portions of HAT-P-41b's transmission spectrum, we find that the presence of a significant H− opacity provides the most robust explanation. We obtain a constraint for the abundance of H−, $mathrm{log}({{rm{H}}}^{-})=-8.65pm 0.62$, in HAT-P-41b's atmosphere, which is several orders of magnitude larger than predictions from equilibrium chemistry for a ∼1700–1950 K hot Jupiter. We show that a combination of photochemical and collisional processes on hot hydrogen-dominated exoplanets can readily supply the necessary amount of H− and suggest that such processes are at work in HAT-P-41b and the atmospheres of many other hot Jupiters.
Journal
The Astrophysical Journal Letters [The Astrophysical Journal Letters], Institute of Physics Publishing,
ISSN: 2041-8205.
The Astrophysical Journal Letters is a peer-reviewed express scientific journal that allows astrophysicists to rapidly publish short notices of significant original research. The American Astronomical Society has chosen IOP Publishing to publish The Astrophysical Journal.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
The photodissociation dynamics of AlO at 193 nm is studied using time-sliced ion velocity mapping. Two dissociation channels are found through the speed and angular distributions of aluminum ions: one is one-photon dissociation of the neutral AlO to generate Al(2Pu)+O(3Pg), and the other is two-photon ionization and then dissociation of AlO+ to generate Al+(1Sg)+O(3Pg). Each dissociation channel includes the contribution of AlO in the vibrational states v=0-2. The anisotropy parameter of the neutral dissociation channel is more dependent on the vibration state of AlO than the ion dissociation channel.
Journal
Chinese Journal of Chemical Physics [CHINESE JOURNAL OF CHEMICAL PHYSICS].
Terraz, L., Silva, T., Morillo-Candas, A., Guaitella, O., Tejero-del-Caz, A., Alves, L. L., Guerra, V.,
Influence of N2 on the CO2 vibrational distribution function and dissociation yield in non-equilibrium plasmas,
Journal of Physics D: Applied Physics, 2020, Volume 53, Article 094002,
DOI: 10.1088/1361-6463/ab55fb.
Annotation
This work explores the effect of nitrogen addition on CO2 dissociation under various non-equilibrium plasma conditions. Experiments are performed in non-thermal plasmas sustained by DC pulsed discharges, for pressure and current ranges of 1 to 5 Torr and 20 to 50 mA, respectively. A self-consistent model, previously validated for pure CO2 discharges, is further extended to take into account e-V, V-T and V–V reactions involving N2. Both model predictions and experimental data reveal a maximum of the asymmetric vibrational temperature T3 at 5 Torr during the discharge around 1 ms, while no such maximum is visible at 1 Torr before the saturation occurs. It is shown that V-T deactivation by O atoms can have a strong influence on the vibrational kinetics, by directly affecting the relaxation of N2 vibrational excited states and, as a consequence, the very important energy transfers between vibrationally excited N2 and CO2 molecules. The experimental results show a twice as large CO2-conversion rate when N2 gas is added to the plasma. The simulations suggest this effect cannot be the result of an increased dissociation by direct electron impact due to modifications in the reduced electric field, but rather of some other contribution to dissociation and/or inhibition of reactions giving back CO2.
A major international journal reporting significant new results in all aspects of applied physics research. We welcome experimental, computational (including simulation and modelling) and theoretical studies of applied physics, and also studies in physics-related areas of biomedical and life sciences. Research papers are welcomed in the following areas:
Applied Magnetism and Applied Magnetic Materials including;
preparation, properties and applications of bulk hard and soft magnetic materials
preparation, properties and applications of magnetic thin films and multilayers
magnetic phenomena with applications
applications of magnetic oxides
magnetocaloric effect: materials and devices
nanomagnetism
spin electronic materials and devices
magnetic recording materials and devices
magnetic sensors and transducers
computational micro-magnetism, simulation and modelling
biomagnetism: nanoparticles, separation, sensors and imaging
Photonics and Semiconductor Device Physics including;
wide and narrow bandgap semiconductor properties and applications
high speed and high frequency electronic devices
photonic bandgap structures and metamaterials
silicon photonics, devices and applications
quantum structures – physics and applications
micro- and nanostructured materials, devices and applications
molecular electronics
single photon sources and detectors
solid state and semiconductor lasers
nonlinear optics and ultrafast optics
terahertz science and technology
negative index materials
optoelectronic and electro-optic properties and applications
displays
organic semiconductor LEDs
biophotonics, high throughput screening and assay technology
imaging and detector technology, photoreceivers
Plasmas and Plasma-Surface Interactions including;
low-pressure glow discharges and vacuum arcs
high-pressure non-equilibrium and thermal plasmas
non-ideal plasmas
electron, ion, and neutral particle beams
homogeneous and heterogeneous plasma chemistry
waves, instabilities, and streamers
complex and dusty plasmas
fundamental data for modelling and diagnostics
applications to:
materials processing
generation of coherent and incoherent radiation
biological and environmental systems
other systems
Applied Surfaces and Interfaces including;
surface and interface growth techniques
formation of nanostructures, including semiconductors, metals and organic materials
nanoscale mechanical properties of interfaces and residual stresses
surface and interface modification and control by:
ion implementation
thermal processes
chemical processes
other processes
tribology
characterization and studies of surfaces and interfaces:
linear and nonlinear optical probes
electron probes
ultraviolet and x-ray probes
scanning probes: STM, AFM, SNOM etc.
other surface-sensitive probes
properties of solid-liquid interfaces
properties of biological interfaces
atomic-scale simulation and modelling
surface and interface theory related to applications
Structure and Properties of Matter including;
mechanical, thermal, acoustic and ultrasonic properties of condensed matter
structure, morphology and growth of solids
properties and defect structures of thin films
physics of particulate matter
biological matter
dielectric phenomena
electrical insulation
metamaterials
Research papers. Reports of original research work; not normally more than 8500 words (10 journal pages).
Fast Track Communications. Short, timely articles of high impact and high quality, with a strict page limit of 3500 words (4 journal pages).
Topical reviews. Timely review articles on an emerging field commissioned by the Editorial Board.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
Baylis-Aguirre, D. K., Creech-Eakman, M. J., Güth, T.,
Mid-IR spectra of the M-type Mira variable R Tri observed with the Spitzer IRS,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 493, Pages 807-814,
DOI: 10.1093/mnras/staa322, https://doi.org/10.1093/mnras/staa322.
Annotation
We present analysis of mid-infrared (IR) spectra of the oxygen-rich Mira variable R Tri. The data were taken with the Spitzer Infrared Spectrometer (IRS) as part of a study tracking how Mira variables’ regular pulsations affect circumstellar envelopes. We detected strong emission lines at 13.87, 16.18, and 17.6 μm, and one strong absorption feature at 14.98 μm. The emission features at 13.87 and 16.18 μm are excited vibrational bands of CO2, while the absorption feature is the fundamental ν2 band. The 17.6 μm emission feature has a completely different character than the molecular lines and we report its identification as Fe i fluorescence. We used a two-slab model with the radiative transfer code radex to model the CO2 Q-branch bandheads. Our results indicate a slab of gas with T∼600 K located at ∼3–4 R*. The cool temperature discrepancy with the radius provides observational evidence for the previously theoretical ‘refrigeration zone’.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
Fonfria, J. P., Montiel, E. J., Cernicharo, J., DeWitt, C. N., Richter, M. J.,
Detection of infrared fluorescence of carbon dioxide in R Leonis with SOFIA/EXES,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 643, Pages L15,
DOI: 10.1051/0004-6361/202039547, https://doi.org/10.1051/0004-6361/202039547.
Annotation
We report on the detection of hot CO2 in the O-rich asymptotic giant branch star R Leo based on high spectral resolution observations in the range 12.8−14.3 μm carried out with the Echelon-cross-Echelle Spectrograph (EXES) mounted on the Stratospheric Observatory for Infrared Astronomy (SOFIA). We found ≃240 CO2 emission lines in several vibrational bands. These detections were possible thanks to a favorable Doppler shift that allowed us to avoid contamination from telluric CO2 features. The highest excitation lines involve levels at an energy of ≃7000 K. The detected lines are narrow (average deconvolved width ≃2.5 km s−1) and weak (usually ≲10% the continuum). A ro-vibrational diagram shows that there are three different populations, warm, hot, and very hot, with rotational temperatures of ≃550, 1150, and 1600 K, respectively. From this diagram, we derived a lower limit for the column density of ≃2.2 × 1016 cm−2. Further calculations based on a model of the R Leo envelope suggest that the total column density can be as large as 7.0 × 1017 cm−2 and the abundance with respect to H2 ≃2.5 × 10−5. The detected lines are probably formed due to the de-excitation of CO2 molecules from high energy vibrational states, which are essentially populated by the strong R Leo continuum at 2.7 and 4.2 μm.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
Gandhi, S., Brogi, M., Yurchenko, S. N., Tennyson, J., Coles, P. A., Webb, R. K., Birkby, J. L. Guilluy, G., Hawker, G. A., Madhusudhan, N., Bonomo, A. S., Sozzetti, A.,
Molecular cross-sections for high-resolution spectroscopy of super-Earths, warm Neptunes, and hot Jupiters,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 495, Pages 224-237,
DOI: 10.1093/mnras/staa981, https://doi.org/10.1093/mnras/staa981.
Annotation
High-resolution spectroscopy (HRS) has been used to detect a number of species in the atmospheres of hot Jupiters. Key to such detections is accurately and precisely modelled spectra for cross-correlation against the R ≳ 20 000 observations. There is a need for the latest generation of opacities which form the basis for high signal-to-noise detections using such spectra. In this study we present and make publicly available cross-sections for six molecular species, H2O, CO, HCN, CH4, NH3, and CO2 using the latest line lists most suitable for low- and high-resolution spectroscopy. We focus on the infrared (0.95–5 μm) and between 500 and 1500 K where these species have strong spectral signatures. We generate these cross-sections on a grid of pressures and temperatures typical for the photospheres of super-Earth, warm Neptunes, and hot Jupiters using the latest H2 and He pressure broadening. We highlight the most prominent infrared spectral features by modelling three representative exoplanets, GJ 1214 b, GJ 3470 b, and HD 189733 b, which encompass a wide range in temperature, mass, and radii. In addition, we verify the line lists for H2O, CO, and HCN with previous high-resolution observations of hot Jupiters. However, we are unable to detect CH4 with our new cross-sections from HRS observations of HD 102195 b. These high-accuracy opacities are critical for atmospheric detections with HRS and will be continually updated as new data become available.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
Hu, C.-L., Perevalov, I. V., Cheng, C.-F., Hua, T.-P., Liu, A.-W., Sun, Y. R., Tan, Y., Wang, J., Hu, S.-M.,
Optical-optical double-resonance absorption spectroscopy of molecules with kilohertz accuracy,
The Journal of Physical Chemistry Letters, 2020, Volume 11, Pages 7843-7848,
DOI: 10.1021/acs.jpclett.0c02136, https://doi.org/10.1021/acs.jpclett.0c02136.
Annotation
Selective pumping and probing of highly excited states of molecules are essential in various studies but are also challenging because of high density of states, weak transition moments, and lack of precise spectroscopy data. We develop a comb-locked cavity-assisted double-resonance spectroscopy (COCA-DR) method for precision measurements using low-power continuous-wave lasers. A high-finesse cavity locked with an optical frequency comb is used to enhance both the pumping power and the probing sensitivity. As a demonstration, Doppler-free stepwise two-photon absorption spectra of CO2 were recorded by using two milliwatt diode lasers (1.60 and 1.67 μm), and the rotation energies in a highly excited state (CO-stretching quanta = 8) were determined with an unprecedented accuracy of a few kilohertz.
Journal
The Journal of Physical Chemistry Letters [The Journal of Physical Chemistry Letters], ACS Publication.
Journal Scope
The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential.
J. Phys. Chem. Lett. also strongly supports the presentation of science through multimedia. The journal offers both Perspective and Viewpoint videos.
Subject Categories
Physical Insights into Quantum Phenomena and Function
Physical Insights into Materials and Molecular Properties
Physical Insights into Light Interacting with Matter
Physical Insights into the Biosphere, Atmosphere, and Space
Physical Insights into Chemistry, Catalysis, and Interfaces
Physical Insights into Energy Science
JPC Letters has emerged as one of the premier journals in the discipline by disseminating significant scientific advances in physical chemistry, chemical physics, and materials science. The authors use streamlined editorial processes to publish their important new scientific advances at a fast pace and thus are able to publish their research results first. The journal has consistently maintained a rapid publication time (the average time is 7.5 weeks from submission to web publication with a fully paginated citation) and thus offer authors the opportunity to stay ahead of the competition.
We make an ab initio calculation of the bending distribution functions for low lying vibrational states of the CO2 molecule in its ground electronic state. These functions have their maximum values at a non-linear geometry, and the value zero at linearity, despite the fact that the potential surface has its minimum value at linearity. These functions are in accord with experimental distribution functions inferred by analysis of Coulomb Explosion Imaging experiments. Thus in a femto-second ‘snapshot’ of a room temperature ensemble of gas phase rotating-vibrating CO2 molecules, none would be linear. The same can be said for any triatomic molecule.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Karlovets, E. V., Kassi, S., Campargue, A.,
High sensitivity CRDS of CO2 in the 1.18 μm transparency window. Validation tests of current spectroscopic databases,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 247,
DOI: 10.1016/j.jqsrt.2020.106942.
Annotation
The very weak absorption spectrum of natural CO2 is studied at high sensitivity near 1.18 µm. The investigated region corresponds to a transparency window of particular interest for Venus. Low pressure (10 Torr) spectra are recorded with unprecedented sensitivity in the 8311–8679 cm−1 interval. A noise equivalent absorption, αmin, on the order of 5 × 10−12 cm−1 is achieved using a cavity ring down spectrometer (CRDS) coupled with a self-referenced frequency comb. 669 lines are accurately measured and rovibrationnally assigned to 15 bands of the three first carbon dioxide isotopologues, 12C16O2, 13C16O2 and 16O12C18O. For all but one band, line intensities are smaller than 10−28 cm/molecule at 296 K and the weakest lines have intensity as low as 5 × 10−31 cm/molecule. In the large 8310–8645 cm−1 interval where no CO2 absorption lines were previously detected, about 500 lines are measured. In spite of the weakness of the considered transitions, line centers could be accurately determined and spectroscopic parameters are determined from standard band-by-band fit of the line positions (typical rms deviations are 5 × 10−4 cm−1).
These newly observed bands provide critical validation tests for the most recent spectroscopic databases of carbon dioxide. The comparison to the recent updated version of the Carbon Dioxide Spectroscopic Databank (CDSD2019), to the current HITRAN2016 database and ab initio line lists is presented. The CDSD and HITRAN positions deviate from the measurements by less than 0.01 cm−1. Measured line intensities show an overall good agreement in particular with ab initio values but reveal that a few bands have inaccurate intensities in HITRAN2016 and CDSD2019. Three very weak bands are missing in CDSD2019. The reported experimental information will help to improve the quality of the CO2 spectroscopic databases in the region.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
S.N. Yurchenko, T.M. Mellor, R.S. Freedman and J. Tennyson,
ExoMol molecular line lists XXXIX: Ro-vibrational molecular line list for CO2,
Astronomy and Astrophysics, 2020, Volume 496, Pages 5282-5291,
DOI: 10.1093/mnras/staa1874, https://doi.org/10.1093/mnras/staa1874.
Annotation
A new hot line list for the main isotopologue of CO2, 12C16O2 is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO2 in its ground electronic state, covering the wavenumber range 0–20 000 cm−1 (λ > 0.5 µm) with the upper and lower energy thresholds of 36 000 cm−1 and 16 000 cm−1, respectively. The ro-vibrational energies and wavefunctions are computed variationally using the accurate empirical potential energy surface Ames-2. The ro-vibrational transition probabilities in the form of Einstein coefficients are computed using an accurate ab initio dipole moment surface with variational program TROVE. A new implementation of TROVE which uses an exact nuclear-motion kinetic energy operator is employed. Comparisons with the existing hot line lists are presented. The line list should be useful for atmospheric retrievals of exoplanets and cool stars. The UCL-4000 line list is available from the CDS and ExoMol data bases.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
Trokhimovskiy, A., Perevalov, V. I., Korablev, O., Fedorova, A., Olsen, K. S., Bertaux, J. L., Patrakeev, A., Shakun, A., Montmessin, F., Lefèvre, F., Lukashevskaya, A.,
First observation of the magnetic dipole CO2 absorption band at 3.3 μm in the atmosphere of Mars by the ExoMars Trace Gas Orbiter ACS instrument,
Astronomy and Astrophysics, 2020, Volume 639, Pages A142,
DOI: 10.1051/0004-6361/202038134, https://doi.org/10.1051/0004-6361/202038134.
Annotation
The atmosphere of Mars is dominated by CO2, making it a natural laboratory for studying CO2 spectroscopy. The Atmospheric Chemistry Suite (ACS) on board the ExoMars Trace Gas Orbiter uses solar occultation geometry to search for minor atmospheric species. During the first year of ACS observations, the attention was focused on the spectral range covering the methane ν3 absorption band, 2900–3300 cm−1, which has previously been observed on Mars. No methane was detected by ACS; instead, an improvement of the data processing has led to the identification of 30 weak absorption lines that were missing from spectroscopic databases. Periodic series of absorptions up to ~1.6% deep are observed systematically around the position of the methane Q-branch when the line of sight penetrates below 20 km (creating an optical path length of 300–400 km, with an effective pressure of a few millibar). The observed frequencies of the discovered lines match theoretically computed positions of the P-, Q-, and R-branches of the magnetic dipole and electric quadrupole 01111-00001 (ν2 + ν3) absorption bands of the main CO2 isotopologue; neither band has been measured or computed before. The relative depths of the observed spectral features support the magnetic dipole origin of the band. The contribution of the electric quadrupole absorption is several times smaller. Here we report the first observational evidence of a magnetic dipole CO2 absorption.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
Reed, Z. D., Long, D. A., Fleurbaey, H., Hodges, J. T.,
SI-traceable molecular transition frequency measurements at the 10−12 relative uncertainty level,
Optica, 2020, Volume 7, Pages 1209-1220,
DOI: 10.1364/OPTICA.395943, https://doi.org/10.1364/OPTICA.395943.
Annotation
Accurate and spectroscopic measurements of molecular transition frequencies are increasingly being employed in a variety of rigorous tests of physics, including the validity of quantum electrodynamics, the proton–electron mass ratio, and the dipole moment of the electron. Near-infrared molecular transitions may also underpin secondary frequency standards for length metrology and provide convenient wavelength standards for telecommunication and spectroscopy. To report progress in this field, we describe measurements of near-infrared Doppler-broadened carbon dioxide line positions. Our experiment uses cavity ring-down spectroscopy in the linear domain and provides an accurate International System of Units (SI)-traceable frequency axis via active locking of the probe laser and ring-down cavity to a Cs-clock-referenced optical frequency comb. The approach has several key attributes: the ability to rapidly scan the probe laser while maintaining a phase lock to the optical frequency comb, continuously tunable spectrum frequency axes that are not limited by the cavity mode spacing, and high signal-to-noise-ratio spectra resulting in stationary statistics amenable to long-term averaging. This performance is achieved by phase locking a single-mode probe laser to the optical frequency comb, coherent electro-optical phase modulation for rapid cavity mode-to-mode shifting of the probe laser, and sub-kilohertz-level frequency stabilization of the ring-down cavity relative to the probe laser. We report vacuum transition frequencies of five transitions in the (30012)←(00001) vibrational band of 12C16O2 near 1.57 µm and achieve combined standard uncertainties as low as 212 Hz, corresponding to a relative combined standard uncertainty near 10−12.
Optica is an open-access, online-only journal dedicated to the rapid dissemination of high-impact peer-reviewed research across the entire spectrum of optics and photonics. Published monthly by Optica Publishing Group, Optica provides a forum for pioneering research to be swiftly accessed by the international community, whether that research is theoretical or experimental, fundamental or applied.
The Journal seeks articles that will be of significant interest to the optics and broader scientific community. As a result, the process for paper acceptance is inherently highly selective.
The acceptance criteria for Optica include:
Significance, potential impact, originality,
High technical quality, integrity and scientific rigor,
Readability, interest to the broader optics and scientific communities.
Optica publishes original research letters (4 pages), research articles (6-8 pages), and mini-reviews (8-12 pages). The Journal has recently introduced memoranda (2 pages); short announcements of particularly exciting breakthroughs and innovations. Comments and Replies will also be published. Incremental work that does not convincingly add new and important results of broad interest to the optics and photonics communities will be declined by Optica.
Vargas, J., Lopez, B., Lino da Silva, M.,
CDSDv: A compact database for the modeling of high-temperature CO2 radiation,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 245, Article 106848,
DOI: 10.1039/C9CP05121J, https://doi.org/10.1039/C9CP05121J.
Annotation
The Carbon Dioxide Spectral Databank 4000 is tailored for radiative transfer applications relevant for Mars atmospheric entry studies. This is carried out through the refitting of the original database, encompassing individual rovibrational transitions, into a more compact form where rotational transitions for specific vibrational bands are obtained through traditional polynomial expressions, fitted to the levels and transitions of the original database. This originates a certain loss of precision since the fitted expressions do not always reproduce the original data with full accuracy, namely for the perturbed transitions. This is offset by a more compact database suited for wideband radiative transfer simulations. This CDSDv database also provides some minor advantages, such as enabling the thermodynamic use of two-temperature (T, Tv) models and the determination of vibrational Einstein coefficients which may be used in state-to-state kinetic models.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Wu, H., Hu, C.-L., Wang, J., Sun, Y. R., Tan, Y., Liu, A.-W., Hu, S.-M.,
A well-isolated vibrational state of CO2 verified by near-infrared saturated spectroscopy with kHz accuracy,
Physical Chemistry Chemical Physics, 2020, Volume 22, Pages 2841-2848,
DOI: https://doi.org/10.1039/C9CP05121J.
Annotation
Quantitative determination of atmospheric CO2 concentration by remote sensing relies on accurate line parameters. Lamb dips of the lines up to J′′ = 72 in the 30013–00001 band at 1605 nm were measured using a comb-locked cavity ring-down spectrometer, and the positions were determined with an accuracy of a few kHz. A simple effective Hamiltonian model can fit the rotational energies in the 30013 state ideally within the experimental accuracy, indicating that the vibrational state is well-isolated and can be regarded as free from perturbations. From a comparison between other bands using a similar analysis, we conclude that the transitions in the 30013–00001 band could be more suitable as reference lines for sensing applications with the potentially improved line parameter accuracy.
PCCP publishes new, original research, covering the areas of physical chemistry, chemical physics and biophysical chemistry, and includes papers on:
biophysical chemistry, chemisorption and heterogeneous catalysis, clusters, colloid and interface science, computational chemistry and molecular dynamics, electrochemistry, energy transfer and relaxation processes, gas-phase kinetics and dynamics, laser-induced chemistry, liquids and solutions, materials science, molecular beam kinetics and spectroscopy, photochemistry and photophysics, physical chemistry of macromolecules and polymers, physisorption and chromatographic science, quantum chemistry and molecular structure, radiation chemistry, reactions in condensed phases, solid-state chemistry (microstructures and dynamics), spectroscopy of molecules and gas-phase complexes spectroscopy, statistical mechanics and quantum theory of the condensed phase, statistical mechanics of gaseous molecules and complexes, surface science, thermodynamics, zeolites and ion-exchange phenomena
The RSC is the largest organisation in Europe for advancing the chemical sciences. Supported by a worldwide network of members and an international publishing business, our activities span education, conferences, science policy and the promotion of chemistry to the public.
Gang Zhang, Guangzhen Gao, Ting Zhang, Xin Liu, Changde Peng, Tingdong Cai,
Absorption spectroscopy of ethylene near 1.62 µm at high temperatures,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 241, Article 106748,
DOI: 10.1016/j.jqsrt.2019.106748, https://doi.org/10.1016/j.jqsrt.2019.106748.
Annotation
We report the measured line positions, line intensities, self-broadening coefficients and its temperature exponent n of C2H4 for more than 50 lines in the frequency range 6167.39 to 6177.71 cm−1. These spectroscopic parameters were determined by multi-line fitting using the Voigt profile of absorption spectra measured with a distributed-feedback (DFB) tunable diode laser in a well-controlled heated static absorption cell in a temperature range of 296–600 K. The key factors influencing the uncertainties in the determination of the line intensities and self-broadening coefficients were analyzed respectively. To the best of our knowledge, this is the first study that measures the spectrum of C2H4 near 1.62 µm and the line parameters at elevated temperature.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
O.N.Ulenikov, E.S.Bekhtereva, O.V.Gromova, F.Zhang, N.I.Raspopova, C.Sydow, S.Bauerecker,
Ro–vibrational analysis of the first hexad of hydrogen sulfide: Line position and strength analysis of the 4ν2 band of H232S and H234S for HITRAN applications,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 255, Article 107236,
DOI: 10.1016/j.jqsrt.2020.107236, https://doi.org/10.1016/j.jqsrt.2020.107236.
Annotation
The high resolution infrared spectrum of hydrogen sulfide H2S was recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and analyzed in the region of 4400–5400 cm-1 where ro–vibrational bands of the so–called first hexad of hydrogen sulfide are located. The present study is focused on the weak 4ν2 band. The 505 transitions with maximum values of the quantum numbers (Jmax = 9 and Kmaxa=8 (Jmax = 9 and Kmaxa=8 in the preceding studies) were assigned in the experimental spectrum. On this basis, 132 upper ro–vibrational energies (which is 2.5 times as high as in the preceding studies) were obtained. These data were used in the weighted fit of the Watson Hamiltonian parameters. The 28 varied parameters reproduce the 132 initial energy values with the root mean square deviation drms=3.5*10-4 cm-1. Strength analysis of the 287 strongest experimentally recorded transitions was made by the fit of their line shapes with the Hartmann-Tran profile. The eight effective dipole moment parameters of the 4ν2 band were obtained from the weighted fit which reproduce the initial experimental line strengths with the drms=3.1%. A comparison of the obtained results with the results of variational calculations and HITRAN data is presented. For the first time, transitions of the 4ν2 band of H234S were assigned in the experimental spectrum.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
O.N.Ulenikov, E.S.Bekhtereva, O.V.Gromova, N.I.Raspopova, A.S.Belova, C.Maul, C.Sydow, S.Bauerecker,
Experimental line strengths of the 5ν2 band of H232S in comparison with the results of “variational” calculation and HITRAN database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 243, Article 106812,
DOI: 10.1016/j.jqsrt.2019.106812, https://doi.org/10.1016/j.jqsrt.2019.106812.
Annotation
The strengths of 176 transitions of the 5ν2 band of H232S were experimentally recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and theoretically analyzed. The seven effective dipole moment parameters of this band were obtained from the weighted fit which reproduce the initial experimental line strengths with the drms = 3.4%. A comparison of the obtained results with the results of variational calculation and HITRAN data is presented.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Yixin Wang, A. Owens, J. Tennyson and S.N. Yurchenko,
MARVEL analysis of the measured high-resolution rovibronic spectra of the calcium monohydroxide radical (CaOH),
The Astrophysical Journal Supplement Series, 2020, Volume 248, Pages 9,
DOI: 10.3847/1538-4365/ab85cb.
Annotation
The calcium monohydroxide radical (CaOH) is an important astrophysical molecule relevant to cool stars and rocky exoplanets, among other astronomical environments. Here, we present a consistent set of highly accurate rovibronic (rotation-vibration-electronic) energy levels for the five lowest electronic states (, , , , and ) of CaOH. A comprehensive analysis of the published spectroscopic literature on this system has allowed 1955 energy levels to be determined from 3204 rovibronic experimental transitions, all with unique quantum number labeling and measurement uncertainties. The data set covers rotational excitation up to J = 62.5 for molecular states below 29,000 cm−1. The analysis was performed using the Measured Active Rotational-Vibrational Energy Levels algorithm, which is a robust procedure based on the theory of spectroscopic networks. The data set provided will significantly aid future interstellar, circumstellar, and atmospheric detections of CaOH, as well as assist in the design of efficient laser cooling schemes in ultracold molecule research and precision tests of fundamental physics.
Journal
The Astrophysical Journal Supplement Series [Astrophys.J.Suppl.Ser.], The University of Chicago Press,
ISSN: 0067-0049, http://www.noao.edu/apjsup/apjsup.html.
The Astrophysical Journal Supplement Series (ISSN 0067-0049) is published monthly for the American Astronomical Society by The University of Chicago Press, 5801 S. Ellis Avenue, Chicago, IL 60637. Six volumes of two issues each are published each year. An author and subject index appears in the second issue of each volume. An annual index published after the last volume of the year and a cumulative index published every five years are sent to each subscriber.
Publishing house
The University of Chicago Press,
1427 East 60th StreetChicago, IL 60637 USA
Voice: 773.702.7700Fax: 773.702.9756, http://www.press.uchicago.edu/.
O.Fathallah, L.Manceron, N.Dridi, M.Rotger, H.Aroui,
Line intensities and self-broadening coefficients of methyl chloride in the 10 µm region,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106777,
DOI: 10.1016/j.jqsrt.2019.106777, https://doi.org/10.1016/j.jqsrt.2019.106777.
Annotation
We performed the first systematic measurements of line intensities and pressure broadening coefficients of ro-vibrational absorption transitions of the ν6 perpendicular band of CH335Cl and CH337Cl isotopologues. The spectra were recorded in the spectral region between 920 and 1130 cm−1 with a high-resolution Fourier transform spectrometer. A multi-pressure fitting technique was used to fit a series of seven spectra at pressures of CH3Cl ranging from 1.02 to 10.24 mbar to derive these parameters for about 2132 transitions with 1 ≤ J ≤ 55 and 0 ≤ K ≤ 12. The line intensities were discussed as a function of the rotational quantum numbers, and were used to derive the transition dipole moments squared for each line. The analysis of these moments allows us to derive a consistent set of line intensity parameters such as vibrational transition moments, band intensity as well as Herman-Wallis coefficients. The results were found to be in satisfactory agreement with databases and with low resolution measurements of band intensity.
The rotational dependencies of the self-broadening coefficients have been clearly observed and modeled using an empirical polynomial law. The average accuracies have been estimated to be around 4 and 5% for line intensities and self-broadening coefficients respectively.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
, 
, 
, 
, and 
) of CaOH. A comprehensive analysis of the published spectroscopic literature on this system has allowed 1955 energy levels to be determined from 3204 rovibronic experimental transitions, all with unique quantum number labeling and measurement uncertainties. The data set covers rotational excitation up to J = 62.5 for molecular states below 29,000 cm−1. The analysis was performed using the Measured Active Rotational-Vibrational Energy Levels algorithm, which is a robust procedure based on the theory of spectroscopic networks. The data set provided will significantly aid future interstellar, circumstellar, and atmospheric detections of CaOH, as well as assist in the design of efficient laser cooling schemes in ultracold molecule research and precision tests of fundamental physics.