Salman Mahmoud, Nayla El-Kork, Nariman Abu Elkher, Mubarak Almehairbi, Malathe Samir Khalil, Tibor Furtenbacher, Attila G. Császár, Olga P. Yurchenko, Sergey N. Yurchenko, and Jonathan Tennyson,
MARVEL Analysis of the Measured High-resolution Spectra of 12C16O,
The Astrophysical Journal Supplement Series, 2025, Volume 276, no. 2, Pages 66,
DOI: 10.3847/1538-4365/ada3c9.
Annotation
The Measured Active Rotational–Vibrational Energy Levels (MARVEL) algorithm is used to determine accurate empirical rotational–vibrational energy levels for the ground electronic state of the diatomic 12C16O molecule. 2293 energy levels have been obtained through a careful analysis of lines measured and assigned in high-resolution experimental spectra reported previously in 68 publications. Out of the 19,399 (7955) measured (unique) transitions in the limited wavenumber range of 0–14,470 cm−1, an analysis of the resulting experimental spectroscopic network (SN) validates 19,219 (7795), and only 11 transitions had to be deleted from the SN assembled (note that transitions within floating components of the SN cannot be validated). The measured transitions span states with vibrational and rotational quantum numbers less than or equal to 41 and 123, respectively, with the highest validated energy level lying at 67,148.1 cm−1. The validation procedure covers all transitions with a one-photon absorption intensity larger than 10−30 cm molecule−1 at 296 K. The validated line centers and the empirical rovibrational energy levels of 12C16O, with appropriate uncertainties and assignments, are provided in the appendix to this paper. Detailed comparisons are made with several existing data sets, such as the Kurucz and the HITRAN databases, NIST-certified wavelengths, and the list of lines protected by the International Astronomical Union, revealing occasional discrepancies.
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.
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J T Hodges, K Bielska, M Birk, R Guo, G Li, J S Lim, D Lisak, Z D Reed and G Wagner,
PILOT STUDY. International comparison CCQM-P229 pilot study to measure line intensities of selected 12C16O transitions,
Metrologia, 2025, Volume 62, Article 08006,
DOI: 10.1088/0026-1394/62/1A/08006.
Metrologia is an international journal dealing with the scientific aspects of metrology. It has been running since 1965 and has been published by the BIPM since 1991.
Metrologia est une revue internationale qui traite des aspects scientifiques de la métrologie. Metrologia est publié depuis 1965 et le BIPM en est l'éditeur depuis 1991. Un complément d'informations sur Metrologia est donné plus bas, uniquement en langue anglaise.
Metrologia invites for publication articles that report the results of original research directed towards the significant improvement of fundamental measurements. Those submissions that concern an improvement to the standards of the seven base units of the International System of Units (metre, kilogram, second, ampere, kelvin, candela, mole) or proposals to replace them with better ones will be particularly welcome. In addition, original articles are invited that contribute to the accuracy of derived units, or of constants that have a fundamental importance in physics - such as the speed of light, the gyromagnetic ratio of the proton, the acceleration due to gravity, etc. - or that contribute to the solution of particularly difficult measurement problems.
Although in general Metrologia will prefer to publish articles that have a fundamental importance in the development of measurement, others that report new methods or improvements to existing methods that contribute in a significant way to the making of secondary measurement will be considered. The journal will also publish review articles, issues devoted to single topics of timely interest, and occasional conference proceedings. Letters to the Editor and Short Communications (generally three pages or less) are warmly invited and it is hoped that these will serve to draw attention to the development of new trends of thought and experiment in this area of physical research. Reports will be given regularly on the activities, decisions and recommendations of the International Committee for Weights and Measures and its advisory committees, and of the Bureau International des Poids et Mesures at Sèvres. In support of the Mutual Recognition Arrangement (MRA), the web-based Technical Supplement to Metrologia will publish, at authors' requests, final reports of key and supplementary comparisons. The main journal welcomes the submissions of comparison reports (not necessarily MRA-related) which reviewers judge to contain new science, innovative developments or novel techniques.
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Tao Yang, Xianmei Qian, Qiang Liu, Wenyue Zhu, Hongliang Ma, Jianjie Zheng, Chaolong Cui, Xiaomei Jin, Jun Huang,
Measurements of line parameters for 12C16O2 near λ = 1.05 μm by cavity ring-down spectrometer,
Icarus, 2025, Volume 426, Article 116359,
DOI: 10.1016/j.icarus.2024.116359., https://doi.org/10.1016/j.icarus.2024.116359..
Annotation
The absorption spectra of 12C16O2 within the wavenumber range of 9358–9648 cm−1 have been precisely measured using a continuous-wave cavity ring-down spectrometer at room temperature. Employing synthetic gas mixtures comprising carbon dioxide, nitrogen, and argon, the line parameters, including line intensities and self-, N2- and Ar- broadening coefficients have been retrieved in the 2003r-00001 (r = 1,2,3) bands. This retrieval process was facilitated by a multi-spectral fitting program that utilizes Voigt line profiles. A comparative analysis of our measured line intensities and self-broadening coefficients with those present in established databases, such as HITRAN2020, CDSD296, AMES-2021, and HITEMP2010, has been conducted. The line intensities and self-broadening coefficients for 12C16O2 deviate by an average of less than 1 % from the values reported in the HITRAN2020 database. The J -dependence of N2- and Ar- broadening coefficients has been investigated by comparing this work with experimental results and theoretical predictions from other vibrational bands. This research offers important experimental references for the improvement of computational models and the exploration of Venus and Mars.
(https://www.sciencedirect.com/science/article/pii/S0019103524004196)
ICARUS is the official publication of the Division for Planetary Sciences of the American Astronomical Society and is dedicated to reporting the results of new research - observational, experimental, or theoretical - concerning the astronomy, geology, meteorology, physics, chemistry, biology, and other scientific aspects of our Solar System or extrasolar systems.
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.
Leonid N. Sinitsa, Nikolai F. Zobov, Mikhail A. Rogov, Jonathan Tennyson, Oleg L. Polyansky,
Study of HD17O spectrum. Theory and experiment,
Journal of Molecular Spectroscopy, 2025, Volume 407, Article 111965,
DOI: 10.1016/j.jms.2024.111965, https://doi.org/10.1016/j.jms.2024.111965.
Annotation
A spectrum of HD17O in the region between 5 480 and 6 400 cm−1 recorded in Tomsk is reported. In this region 4292 lines are observed belonging to 7 water isotopologues: 536 lines – H216O, 1019 – HD16O, 122 – D216O, 447 – H217O, 458 – HD17O, 151 – H218O, 181 – HD18O. A new potential energy surface (PES) of HD16O is obtained by fitting to empirical energy levels. This PES, with a diagonal Born–Oppenheimer correction (DBOC), is used to compute the HD17O spectrum. Pseudo-experimental isotopologue-extrapolation energy levels of HD17O are constructed using the method of Polyansky et al (MNRAS 466, 1363 (2017)). Assignment of the measured spectrum is conducted: 68 % of the lines can be assigned using assignments from previously published work. The remaining lines are assigned using the pseudo-experimental energy levels procedure. We compare the calculated pseudo-experimental values of energy levels with both existing 1285 experimental levels of HD17O and the 152 newly determined in this work energy levels. The standard deviation of levels with low J (up to J=10) is about 0.007 cm−1 in both cases. Energy levels from both pseudo-experimental and variationally calculated are also compared with newly measured HD17O lines above 10 000 cm−1.
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.
Jakob Gamper, Hans Georg Gallmetzer, Alexander K.H. Weiss, Thomas S. Hofer,
A General Strategy for Improving the Performance of PINNs -- Analytical Gradients and Advanced Optimizers in the Neural Schrödinger Framework,
Artificial Intelligence Chemistry, 2024, Volume 2, Issue 1, Article 100047,
DOI: 10.1016/j.aichem.2024.100047.
Annotation
In this work, the previously introduced Neural Schrödinger PINN is extended towards the use of analytical gradient expressions of the loss function. It is shown that the analytical gradients derived in this work increase the convergence properties for both the BFGS and ADAM optimizers compared to the previously employed numerical gradient implementation. In addition, the use of parallelised GPU computations via CUDA greatly increased the computational performance over the previous implementation using single-core CPU computations. As a consequence, an extension of the Neural Schrödinger PINN towards two-dimensional quantum systems became feasible as also demonstrated in this work.
The journal will broadly cover all areas of chemistry where artificial intelligence (AI) and machine learning approaches are used. While studies in more traditional sub-disciplines of chemist will certainly be considered, we would welcome and encourage submissions of work that could potentially stimulate interdisciplinary interests involving AI. All submissions must provide a significant contribution to our understanding of contemporary and future AI theory, AI methods, and/or AI applications in chemistry, medicine, biology, and materials science. Studies conducted at all spatial and temporal scales will be considered. We will be open to submissions on all relevant topics and but particularly interested in the following areas of research: Quantum chemical methods combining artificial intelligence (AI) and big data techniques; AI oriented calculations and data system; Construction of AI models; AI assisted materials design; AI assisted structure-activity relationship; Machine learning protocols and application in chemistry; Multi-scale modelling method development; Intelligent spectrum analysis based on AI; Application of AI in complex chemical systems; Application of AI in organic chemistry; Application of AI in drug discovery; Application of AI in identification of sprout compounds and targets; Development of AI software and hardware; Research on the integrating experimental and theory; AI-based spectroscopic analysis and monitoring. The forms of articles to be accepted include reviews, research articles, correspondence letters, news items, etc.
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.A. Vasilenko, L.N. Sinitsa,
LED-based Fourier Transform Absorption Spectroscopy of HD17O in 13,165-14,060 cm−1 Spectral Region,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2024, Volume 324, Article 109067,
DOI: 10.1016/j.jqsrt.2024.109067, https://doi.org/10.1016/j.jqsrt.2024.109067.
Annotation
The high-resolution absorption spectrum of HD17О has been recorded for the first time in the range of 13165-14060 cm−1 on a LED-based IFS-125M Fourier transform spectrometer with a spectral resolution of 0.02 cm−1, at a pressure of 29 millibars and optical path length of 3480 cm. An EDEN-1L53-R LED was used as the radiation source that provided a high signal-to-noise ratio and enabled weak absorption lines to be recorded with intensities of the order of 1 × 10−27 cm/molecule. The lines were assigned based on variational calculations and effective Hamiltonian models. As a result of analysis, experimental information on the parameters of 770 spectral lines assigned to 5 vibrational bands of HD17О was obtained for the first time, and 284 experimental energy lines for 5 vibrational states (021), (103), (004), (0110) and (520) were determined. The obtained experimental results are compared with calculated data. A total of 2,941 rovibrational transitions for the HD17O molecule were compiled using the Rydberg-Ritz method.
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.
Aleksandr A. Balashov, Szymon Wójtewicz, Jolanta Domysławska, Roman Ciuryło, Daniel Lisak, Katarzyna Bielska,
CRDS line-shape study of the (7–0) band of CO,
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, Volume 312, Article 124041,
DOI: 10.1016/j.saa.2024.124041, https://doi.org/10.1016/j.saa.2024.124041.
Annotation
We present the results of the spectral line-shape study of the first measurement of the extremely weak (7–0) band of the 12C16O molecule. Measurements were done with a highly sensitive cavity ring-down spectrometer. Collisional narrowing, analyzed in terms of speed-dependent effects, was observed for the first time for transitions with line intensities below 2*10-29 cm/molecule at 296 K. We provide a full set of line-shape parameters of the speed-dependent and regular Voigt profile analysis for 14 transitions from P and R branches. Experimental verification of a strong vibrational dependence of the pressure shifting described by the Hartmann model (Hartmann, 2009) is extended up to the sixth overtone highly sensitive to the model parameter.
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.
S.N. Mikhailenko, S. Vasilchenko, A. Campargue,
A recommended line list for water vapor in the 12,969–13,418cm-1 interval,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2024, Volume 326, Article 109099,
DOI: 10.1016/j.jqsrt.2024.109099, https://doi.org/10.1016/j.jqsrt.2024.109099.
Annotation
We have recently devoted two reports to the very weak absorption spectrum of water vapor in the 12,969 – 13,417 cm-1 region by high sensitivity cavity ring down spectroscopy (CRDS) [Vasilchenko et al. J. Quant. Spectrosc. Radiat. Transfer 275 (2021) 107,847; doi.org/10.1016/j.jqsrt.2021.107847; Vasilchenko et al. Molecular Physics e2051762; doi.org/10.1080/00,268,976.2022.2051762]. This spectral interval is important because it includes the region of the oxygen A-band near 760 nm. The achieved sensitivity allowed us to measure lines with intensity on the order of 10–29 cm molecule-1, about two orders of magnitude lower than the detectivity threshold of previous studies. A total of about 240 energy levels of H2O were newly determined. Our comparison to the W2020 empirical levels [Furtenbacher et al. J. Phys. Chem. Ref. Data 49 (2020) 043,103; doi.org/10.1063/5.0030680] led us to identify and correct about 300 W2020 energy levels of the main isotopologue differing from our energy value by more than 5 × 10–3 cm-1. In the present contribution, we consider in details the sources of the W2020 energy levels to identify the origin of these deviations. We confirm that more than 260 energy levels should be corrected but for the remaining thirty-two levels, the W2020 energy values are in fact, more reliable. As a result, we propose an improved list of energy levels retrieved from the CRDS data and a recommended line list for water vapor in natural isotopic abundance in the 12,969 – 13,417 cm-1 region, mostly based on the CRDS line parameters.
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 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.
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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.
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.
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.
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.
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.
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.
Arnaud Mahieux, Severine Robert, Franklin Mills, Kl Jessup, Loïc Trompet, Shohei Aoki, Arianna Piccialli, J. Peralta, A.C. Vandaele,
Update on SO2, detection of OCS, CS, CS2, and SO3, and upper limits of H2S and HOCl in the Venus mesosphere using SOIR on board Venus Express,
Icarus, 2023, Article 115556,
DOI: 10.1016/j.icarus.2023.115556, https://doi.org/10.1016/j.icarus.2023.115556.
Annotation
We report on the update of SO2 and first detections of SO3, CS, and CS2, and detection of OCS above the cloud deck using the SOIR instrument on-board Venus Express, and upper limit profiles of H2S and HOCl. Based on the solar occultation spectra measured by SOIR covering all latitudes over the 2006–2014 period, we find an average SO2 volume mixing ratio of ∼0.02 ppm below 90 km which increases to 5 ppm at 100 km; average OCS abundance of 1 ppb to 1 ppm between 65 and 100 km increasing with altitude; mean SO3 values of 0.1 ppm at 75 km, 1 ppm at 85 km, and 10 ppm at 95 km; CS volume mixing ratios varying from 0.1 ppm at 65 km to 40 ppm at 100 km; finally we report 0.03 ppm of CS2 at 70 km and 5 ppm at 90 km. It is important to note the detections for all of these species may be biased to higher volume mixing ratios at higher altitudes based on the detection limits for SOIR. Upper-limits for H2S and HOCl are determined. All abundances show large variabilities with time and/or latitude equal to at least one order of magnitude at all altitudes. We also study the detection statistics of all detected species as a function of time, latitude, and side of the terminator.
ICARUS is the official publication of the Division for Planetary Sciences of the American Astronomical Society and is dedicated to reporting the results of new research - observational, experimental, or theoretical - concerning the astronomy, geology, meteorology, physics, chemistry, biology, and other scientific aspects of our Solar System or extrasolar systems.
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.
Ovsyannikov, R.I., Tretyakov, M.Y., Koshelev, M.A., T. Galanina,
On the Uncertainty of the Calculated Intensities of Water Vapor Lines in the Sub-THz Frequency Range,
Atmospheric and Oceanic Optics, 2023, Volume 36, Pages 601–612,
DOI: 10.1134/S1024856023060131, https://doi.org/10.1134/S1024856023060131.
Annotation
A comparative analysis of open source data on the water spectral lines intensities in the frequency range from 0 to 1.75 THz was carried out. The analyzed data are significant for radiation propagation models. The calculations by the method of effective Hamiltonians and the variational method, as well as experimental data were taken into account. The uncertainty of intensity was found to be less than 2% for lines of the ground vibrational state with an intensity of more than 10−27 cm/molecule and about 5–10% for weaker lines. For strong (more than 10−26 cm/molecule) rotational lines of the ν2 state, the intensity uncertainty ranged from 2 to 5% and increased up to 5–10% for weak lines. For all rotational lines of the 2ν2, ν1, and ν3 states, the uncertainty was no more than 5–10%. The presented data show that most of the considered lines can be assigned a higher (by 1–2 steps according to the classification adopted in HITRAN) category of intensity accuracy.
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.
D. Michelle Bailey, Eric M. Crump, Joseph T. Hodges and Adam J. Fleisher,
Direct frequency comb spectroscopy of HCN to evaluate line lists,
Faraday discussions of the Chemical Society, 2023, Volume 245, Pages 368,
DOI: 10.1039/d3fd00019b.
Annotation
We report direct frequency comb spectroscopy of the 2n1 band of H13CN in the short-wave infrared (l = 1.56 mm) towards experimental validation of molecular line lists that support observatories like JWST. The laboratory measurements aim to test spectral reference data generated from an experimentally accurate potential energy surface (PES) and an ab initio dipole moment surface (DMS) calculated from quantum chemistry theory. Benchmarking theory with experiment will improve confidence in new astrophysics and astrochemistry inferred from spectroscopic observations of HCN and HNC. Here we describe our instrumentation and initial results using a cross-dispersed spectrometer with a virtually imaged phased array (VIPA).
Journal
Faraday discussions of the Chemical Society [Faraday Discuss. Chem. Soc.], Royal Society of Chemistry.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Deichuli, V.M., Petrova, T.M., Solodov, A.M., Solodov, A.A., Chesnokova T.Yu., Trifonova-Yakovleva A.M.,
Absorption Line Parameters in the 5900–6100-cm−1 Spectral Region,
Atmospheric and Oceanic Optics, 2021, Volume 34, Pages 184–189,
DOI: 10.1134/S1024856021030040, https://doi.org/10.1134/S1024856021030040.
Annotation
H2O absorption lines broadened by air pressure were recorded in the 5900–6100-cm−1 spectral region with the use of a Bruker IFS 125 HR spectrometer. The intensities and broadening and shift coefficients of H2O absorption lines are determined for the Voigt profile and the modified Voigt profile which takes into account the dependence of the broadening on the speed of the colliding molecules. The atmospheric transmission is calculated with the use of H2O line parameters from different versions of the HITRAN and GEISA spectroscopic databases and our new data. Model spectra are compared with atmospheric solar spectra measured with a ground-based Fourier spectrometer. It is shown that the use of our new data on H2O absorption line parameters improves the agreement between the model and measured atmospheric spectra.
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.
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.
E.V. Karlovets, I.E. Gordon, L.S. Rothman, R. Hashemi, R.J. Hargreaves, G. Toon, A.Campargue, V.I. Perevalov, P. Čermak, M.Birk, G.Wagner, J.T.Hodges, J. Tennyson, and S.N. Yurchenko,
The update of the line positions and intensities in the line list of carbon dioxide for the HITRAN2020 spectroscopic database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 276, Article 107896,
DOI: 10.1016/j.jqsrt.2021.107896, https://doi.org/10.1016/j.jqsrt.2021.107896.
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.
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.
T. Delahaye, R. Armante, N.A. Scott, N. Jacquinet-Husson, A. Chédin, L. Crépeau, C. Crevoisier, V. Douet, A. Perrin, A. Barbe, V. Boudon, A. Campargue, L.H. Coudert, V. Ebert, J.-M. Flaud, R.R. Gamache, D. Jacquemart, A. Jolly, F. Kwabia Tchana, A. Kyuberis, G. Li, O.M. Lyulin, L. Manceron, S. Mikhailenko, N. Moazzen-Ahmadi, H.S.P. Müller, O.V. Naumenko, A. Nikitin, V.I Perevalov, C.Richard, E.Starikova, S.A. Tashkun, Vl.G. Tyuterev, J. Vander Auwera, B. Vispoel, A. Yachmenev, S. Yurchenko,
The 2020 edition of the GEISA spectroscopic database,
Journal of Molecular Spectroscopy, 2021, Volume 380, Article 111510,
DOI: 10.1016/j.jms.2021.111510., https://doi.org/10.1016/j.jms.2021.111510..
Annotation
This paper describes the 2020 release of the GEISA database (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information), developed and maintained at LMD since 1974. GEISA is the reference database for several current or planned Thermal and Short-Wave InfraRed (TIR and SWIR) space missions IASI (Infrared Atmospheric Sounding Interferometer), IASI-NG (IASI New Generation), MicroCarb (Carbon Dioxide Monitoring Mission), Merlin (MEthane Remote sensing LIdar missioN). It is actually a compilation of three databases: the “line parameters database”, the “cross-section sub-database” and the “microphysical and optical properties of atmospheric aerosols sub-database”. The new edition concerns only the line parameters dataset, with significant updates and additions implemented using the best available spectroscopic data. The GEISA-2020 line parameters database involves 58 molecules (145 isotopic species) and contains 6,746,987 entries, in the spectral range from 10−6 to 35877 cm−1. In this version, 23 molecules have been updated (with 10 new isotopic species) and 6 new molecules have been added (HONO, COFCl, CH3F, CH3I, RuO4, H2C3H2 (isomer of C3H4)) corresponding to 15 isotopic species. The compilation can be accessed through the AERIS data and services center for the atmosphere website (https://geisa.aeris-data.fr/), with the development of a powerful graphical tool and convenient searching, filtering, and plotting of data using modern technologies (PostgreSQL database, REST API, VueJS, Plotly). Based on four examples (H2O, O3, O2 and SF6), this paper also shows how the LMD in house validation algorithm SPARTE (Spectroscopic Parameters And Radiative Transfer Evaluation) helps to evaluate, correct, reject or defer the input of new spectroscopic data into GEISA and this, thanks to iterations with researchers from different communities (spectroscopy, radiative transfer).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Baptiste Bordet, Samir Kassi, Alain Campargue,
Line parameters of the 4-0 band of carbon monoxide by high sensitivity cavity ring down spectroscopy near 1.2 µm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 260, Article 107453,
DOI: 10.1016/j.jqsrt.2020.107453., https://doi.org/10.1016/j.jqsrt.2020.107453..
Annotation
The room temperature spectrum of the very weak third overtone band of carbon monoxide in natural isotopic abundance is recorded by cavity ring down spectroscopy (CRDS) referenced to a frequency comb, between 8206 and 8465 cm−1. The sensitivity of the recordings (noise equivalent absorption on the order of αmin ∼ 5 × 10−12 cm−1) allowed for measuring lines with intensity as weak as 1 × 10−30 cm/molecule at a recording pressure limited to 10.0 Torr. The use of low pressure values (1.0 and 10.0 Torr) helped to minimize the impact of profile effects on the derived line positions and line intensities. The line profile analysis was performed using the speed dependent Nelkin-Ghatak model for the 10 Torr recordings while the Voigt profile was found sufficient to account for the line shapes recorded at 1.0 Torr. Overall, line parameters of 227 transitions are derived. The observed transitions belong to the 4-0 band of the 12C16O, 13C16O, 12C18O and 12C17O isotopologues present in natural abundance in the sample and to the 5-1 hot band of 12C16O. For a large part of the observations, line positions are reported with accuracy as good as 4 × 10−6 cm−1 (∼120 kHz). The self-induced line shift of the 4-0 band is reported for the first time from the position values at 1 and 10 Torr. Using literature values of the 1-0, 2-0 and 3-0 bands, the vibrational dependence of the self-induced pressure shift in CO is discussed. The experimental values of the 12C16O v = 4 energy levels J < 26 are reproduced with a standard deviation of 2.5 × 10−6 cm−1 (75 kHz). The intensities of the 12C16O lines reported with an accuracy better than 1% show an overall good agreement with literature values in particular with those included in the HITRAN database.
https://www.sciencedirect.com/science/article/pii/S002240732030981X
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.
Katarzyna Bielska, Agata Cygan, Magdalena Konefał, Grzegorz Kowzan, Mikołaj Zaborowski, Dominik Charczun, Szymon Wójtewicz, Piotr Wcisło, Piotr Masłowski, Roman Ciuryło, and Daniel Lisak,
Frequency-based dispersion Lamb-dip spectroscopy in a high finesse optical cavity,
Optics Express, 2021, Volume 29, Issue 24, Pages 39449-39460,
DOI: 10.1364/OE.443661, https://doi.org/10.1364/OE.443661.
Annotation
Frequency-based cavity mode-dispersion spectroscopy (CMDS), previously applied for Doppler-limited molecular spectroscopy, is now employed for the first time for saturation spectroscopy. Comparison with two intensity-based, cavity-enhanced absorption spectroscopy techniques, i.e. cavity mode-width spectroscopy (CMWS) and the well-established cavity ring-down spectroscopy (CRDS), shows the predominance of the CMDS. The method enables measurements in broader pressure range and shows high immunity of the Lamb dip position to the incomplete model of saturated cavity mode shape. Frequencies of transitions from the second overtone of CO are determined with standard uncertainty below 500 Hz which corresponds to relative uncertainty below 3 × 10−12. The pressure shift of the Lamb dips, which has not been detected for these transitions in available literature data, is observed.
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.
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.
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.
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.
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.
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.
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
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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.
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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.
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.
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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.
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.
H.T.Nguyen, N.H.Ngo, H.Tran,
Line-shape parameters and their temperature dependences predicted from molecular dynamics simulations for O2- and air-broadened CO2 lines,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106729,
DOI: 10.1016/j.jqsrt.2019.106729, https://doi.org/10.1016/j.jqsrt.2019.106729.
Annotation
Requantized classical molecular dynamics simulations (rCMDS) were performed for CO2 highly diluted in O2 at 200, 250, 296 and 350 K using a site-site intermolecular potential. The simulations were made for 0.5 atm of O2 pressure and for a large range of Doppler widths, covering near-Doppler regime to collisional-dominant regime. The Fourier-Laplace transform of the auto-correlation functions of the dipole moment, calculated by rCMDS, leads to the associated spectra of CO2 broadened by O2. Different effects of collisions between CO2 and O2 molecules are included in the simulated spectra. In order to determine the profile parameters of O2-broadened CO2 lines, the rCMDS-calculated spectra were fitted with the speed-dependent Nelkin–Ghatak profile associated with the first-order line mixing. The collisional line broadening coefficient, its speed dependence component, the Dicke narrowing and the first-order line-mixing parameters were retrieved for lines with J up to 50 and for all considered temperatures. The temperature dependences of these line-shape parameters were then deduced using the usual single power law. From results obtained in this work and those obtained for CO2 in N2 [Nguyen et al., J Chem Phys,149, 224301, 2018], the air-broadened line-shape parameters and their temperature dependences for CO2 lines were calculated and compared with literature data showing very good agreement.
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.
Emile S. Medvedev, Vladimir G. Ushakov, Eamon K. Conway, Apoorva Upadhyay, Iouli E. Gordon, Jonathan Tennyson,
Empirical normal intensity distribution for overtone vibrational spectra of triatomic molecules,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 252, Article 107084,
DOI: 10.1016/j.jqsrt.2020.107084, https://doi.org/10.1016/j.jqsrt.2020.107084.
Annotation
Theoretical calculations are contributing a significantly higher proportion of data to contemporary spectroscopic databases, which have traditionally relied on experimental observations and semi-empirical models. It is now a common procedure to extend calculated line lists to include ro-vibrational transitions between all bound states of the ground electronic state up to the dissociation limit. Advanced ab initio methods are utilized to calculate the potential energy and dipole moment surfaces (PESs and DMSs), and semi-empirical PESs are then obtained by combining ab initio and experimental data. The objective is to reach high accuracy in the calculated transition intensities for all parts of spectrum, i.e. to increase the predictive power of the model. We show that in order to perform this task, one needs, in addition to the standard improvements of the PES and DMS in the spectroscopically accessible regions, to extend the ab initio calculations of the PES towards the united-atom limit along the stretching coordinates. The argument is based on the correlation between the intensities of high-overtone transitions and the repulsive potential wall that has previously been theoretically established for diatomic molecules and is empirically extended here to linear and nonlinear triatomic molecules. We generate partial line lists for water and ozone, and together with an already available line list for carbon dioxide, we derive the normal intensity distribution, which is a direct consequence of this correlation. The normal distribution is not an instrument to compute highly accurate intensities, rather it is a means to analyse the intensities computed by the traditional methods.
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.Konefał, M.Słowiński, M.Zaborowski, R.Ciuryło, D.Lisak, P.Wcisło,
Analytical-function correction to the Hartmann–Tran profile for more reliable representation of the Dicke-narrowed molecular spectra,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106784,
DOI: 10.1016/j.jqsrt.2019.106784, https://doi.org/10.1016/j.jqsrt.2019.106784.
Annotation
The β-corrected Hartmann–Tran profile (HTP) constitutes an approximation of the partially correlated quadratic speed-dependent billiard-ball profile (SDBBP) easily applicable in calculations. We extend the approach originally developed for self-perturbed molecules [Wcisło et al. J. Quant. Spectrosc. Radiat. Transf. 177, 75–91 (2016)] to systems with a wide range of perturber-to-absorber mass ratios, including those relevant for atmospheric studies. This approach combines the computational simplicity of the HTP with the more physically justified rigid-sphere model for velocity-changing collisions. It is important for the analysis of high-resolution spectra influenced by the Dicke-narrowing effect. The β-corrected HTP enables high quality analytical representation of experimental spectra without incurring the high computational cost of more advanced line-shape models. This correction is directly applicable to any other line-shape model based on the hard-collision model for velocity-changing collisions.
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.
Eamon K. Conway, Iouli E. Gordon, Aleksandra A. Kyuberis, Oleg Polyansky, Jonathan Tennyson, N.F. Zobov, Calculated line lists for H216O and H218O with extensive comparisons to theoretical and experimental sources including the HITRAN2016 database,
Physical Chemistry Chemical Physics, 2020, Volume 241, Article 106711,
DOI: 10.1016/j.jqsrt.2019.106711.
Annotation
New line lists are presented for the two most abundant water isotopologues; H216O and H218O. The H216O line list extends to 25710 cm-1 with intensity stabilities provided via ratios of calculated intensities obtained from two different semi-empirical potential energy surfaces. The line list for H218O extends to 20000 cm-1. The minimum intensity considered for all is cm-1 molecule at 296°K, assuming 100% abundance for each isotopologue. Fluctuation of calculated intensities caused by changes in the underlying potential energy are found to be significant, particularly for weak transitions. Direct comparisons are made against eighteen different sources of line intensities, both experimental and theoretical, many of which are used within the HITRAN2016 database. With some exceptions, there is excellent agreement between our line lists and the experimental intensities in HITRAN2016. In the infrared region, many H216O bands which exhibit intensity differences of 5–10% between to the most recent ’POKAZATEL’ line list (Polyansky et al., [Mon. Not. Roy. Astron. Soc. 480, 2597 (2018)] and observation, are now generally predicted to within 1%. For H218O, there are systematic differences in the strongest intensities calculated in this work versus those obtained from semi-empirical calculations. In the visible, computed cross sections show smaller residuals between our work and both HITRAN2016 and HITEMP2010 than POKAZATEL. While our line list accurately reproduces HITEMP2010 cross sections in the observed region, residuals produced from this comparison do however highlight the need to update line positions in the visible spectrum of HITEMP2010. These line lists will be used to update many transition intensities and line positions in the HITRAN2016 database.
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.
Yixin Wang, Jonathan Tennyson and Sergei N. Yurchenko,
Empirical Line Lists in the ExoMol Database,
Atoms, 2020, Volume 8, no. 7,
DOI: 10.3390/atoms8010007.
Annotation
The ExoMol database aims to provide comprehensive molecular line lists for exoplanetaryand other hot atmospheres. The data are expanded by inclusion of empirically derived line lists takenfrom the literature for a series of diatomic molecules, namely CH, NH, OH, AlCl, AlF, OH+, CaF, MgF,KF, NaF, LiCl, LiF, MgH, TiH, CrH, FeH, C2, CP, CN, CaH, and triplet N2. Generally, these line lists areconstructed from measured spectra using a combination of effective rotational Hamiltonian modelsfor the line positions and ab initio (transition) dipole moments to provide intensities. This workresults in the inclusion of 22 new molecules (36 new isotopologues) in the ExoMol database.
N.Stolarczyk, F.Thibault, H.Cybulski, H.Jóźwiak, G.Kowzan, B.Vispoel, I.E.Gordon, L.S.Rothman, R.R.Gamache, P.Wcisło,
Evaluation of different parameterizations of temperature dependences of the line-shape parameters based on ab initio calculations: Case study for the HITRAN database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 240, Article 106676,
DOI: 10.1016/j.jqsrt.2019.106676, https://doi.org/10.1016/j.jqsrt.2019.106676.
Annotation
Temperature dependences of molecular line-shape parameters are important for the spectroscopic studies of the atmospheres of the Earth and other planets. A number of analytical functions have been proposed as candidates that may approximate the actual temperature dependences of the line-shape parameters. In this article, we use our ab initio collisional line-shape calculations for several molecular systems to compare the four temperature ranges (4TR) representation, adopted in the HITRAN database [J. Quant. Spectrosc. Radiat. Transfer 2017;203:3] in 2016, with the double-power-law (DPL) representation. Besides the collisional broadening and shift parameters, we consider also the most important line-shape parameters beyond Voigt, i.e., the speed dependence of broadening and shift parameters, and real and imaginary parts of the complex Dicke parameter. We demonstrate that DPL gives better overall approximation of the temperature dependencies than 4TR. It should be emphasized that DPL requires fewer parameters and its structure is much simpler and more self-consistent than the structure of 4TR. We recommend the usage of DPL representation in HITRAN, and present DPL parametrization for Voigt and beyond-Voigt line profiles that will be adopted in the HITRAN database. We also discuss the problem of the Hartmann-Tran profile parametrization in which the correlation parameter, η, and frequency of the velocity-changing collisions parameter, νvc, diverges to infinity when collisional shift crosses zero; we recommend a simple solution for this problem.
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.
Damien Albert, Bobby K. Antony, Yaye Awa Ba, Yuri L. Babikov, Philippe Bollard, Vincent Boudon, Franck Delahaye, Giulio Del Zanna, Milan S. Dimitrijevíc, Brian J.Drouin, Marie-Lise Dubernet, Felix Duensing, Masahiko Emoto, Christian P. Endres, Alexandr Z. Fazliev, Jean-Michel Glorian, Iouli E. Gordon, Pierre Gratier, Christian Hill, Darko Jevremovíc, Christine Joblin, Duck-Hee Kwon, Roman V. Kochanov, Erumathadathil Krishnakumar, Giuseppe Leto, Petr A. Loboda, Anastasiya A.Lukashevskaya, Oleg M. Lyulin, Bratislav P. Marinkovíc, Andrew Markwick, Thomas Marquart, Nigel J. Mason, Claudio Mendoza, Tom J. Millar, Nicolas Moreau, Serguei V. Morozov, Thomas Möller, Holger S. P. Müller, Giacomo Mulas, IzumiMurakami, Yury Pakhomov, Patrick Palmeri, Julien Penguen, Valery I. Perevalov, Nikolai Piskunov, Johannes Postler, Alexei I. Privezentsev, Pascal Quinet, YuriRalchenko, Yong-Joo Rhee, Cyril Richard, Guy Rixon, Laurence S. Rothman, Evelyne Roueff, Tatiana Ryabchikova, Sylvie Sahal-Bréchot, Paul Scheier, Peter Schilke, Stephan Schlemmer, Ken W. Smith, Bernard Schmitt, Igor Yu. Skobelev, Vladimir A.Sreckovíc, Eric Stempels, Serguey A. Tashkun, Jonathan Tennyson, Vladimir G.Tyuterev, Charlotte Vastel, Veljko Vujcíc, Valentine Wakelam, Nicholas A. Walton, Claude Zeippen and Carlo Maria Zwölf,
A Decade with VAMDC: Results and Ambitions,
Atoms, 2020, Volume 8, Issue 4, Pages 76,
DOI: 10.3390/atoms8040076, https://doi.org/10.3390/atoms8040076.
Annotation
This paper presents an overview of the current status of the VAMDC e-infrastructure including the current status of the VAMDC connected (or to be connected) databases, updates on the latest technological development within the infrastructure and a presentation of some application tools that make use of the VAMDC e-infrastructure. We analyse the past 10 years of VAMDC development and operation, and assess its impact both on the field of atomic and molecular (A&M) physics itself and on heterogeneous data management in international cooperation. The highly sophisticated VAMDC infrastructure and the related databases developed over this long term make it a perfect resource of sustainable data for future applications in many fields of research. However, we also discuss the current limitations that prevent VAMDC from becoming the main publishing platform and the main source of A&M data for user communities, and present possible solutions under investigation by the consortium. Several user applications examples are presented, illustrating the benefits of VAMDC in current research applications, which often need the A&M data from more than one database. Finally, we present our vision for the future of VAMDC.
Tibor Furtenbacher, Roland Tóbiás, Jonathan Tennyson, Oleg L. Polyansky, and Attila G. Császár,
W2020: A Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of H216O,
Journal of Physical and Chemical Reference Data, 2020, Volume 49, Article 033101,
DOI: 10.1063/5.0008253, https://doi.org/10.1063/5.0008253.
Annotation
A detailed understanding of the complex rotation–vibration spectrum of the water molecule is vital for many areas of scientific and human activity, and thus, it is well studied in a number of spectral regions. To enhance our perception of the spectrum of the parent water isotopologue, H216O, a dataset of 270 745 non-redundant measured transitions is assembled, analyzed, and validated, yielding 19 204 rovibrational energy levels with statistically reliable uncertainties. The present study extends considerably an analysis of the rovibrational spectrum of H216O, published in 2013, by employing an improved methodology, considering about one-third more new observations (often with greatly decreased uncertainties), and using a highly accurate first-principles energy list for validation purposes. The database of experimental rovibrational transitions and empirical energy levels of H216O created during this study is called W2020. Some of the new transitions in W2020 allow the improved treatment of many parts of the dataset, especially considering the uncertainties of the experimental line positions and the empirical energy values. The W2020 dataset is examined to assess where measurements are still lacking even for this most thoroughly studied isotopologue of water, and to provide definitive energies for the lower and upper states of many yet-to-be-measured transitions. The W2020 dataset allows the evaluation of several previous compilations of spectroscopic data of water and the accuracy of previous effective Hamiltonian fits.
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.
C.Richard, V.Boudon, M.Rotger,
Calculated spectroscopic databases for the VAMDC portal: New molecules and improvements,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 251, Article 107096,
DOI: 10.1016/j.jqsrt.2020.107096, https://doi.org/10.1016/j.jqsrt.2020.107096.
Annotation
We report the current status of our calculated spectroscopic relational databases. They contain line lists for specific molecules, that result from recently published spectroscopic analyses. The two original databases, denoted MeCaSDa (CH4) and ECaSDa (C2H4), have been greatly improved with the addition of new calculated lines. Then, five new databases, TFMeCaSDa (CF4), SHeCaSDa (SF6), GeCaSDa (GeH4), RuCaSDa (RuO4) and TFSiCasDa (SiF4) were deployed based upon the same model. These databases are developed in the framework of the international consortium VAMDC (Virtual Atomic and Molecular Data Centre, http://vamdc.org) and are also part of the Dat@OSU project (http://dataosu.obs-besancon.fr).
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.
Tibor Furtenbacher, Roland Tóbiás, Jonathan Tennyson, Oleg L. Polyansky, Aleksandra A. Kyuberis, Roman I. Ovsyannikov, Nikolay F. Zobov, Attila G. Császár,
The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H216O,
Journal of Physical and Chemical Reference Data, 2020, Volume 49, Issue 4, Article 043103,
DOI: 10.1063/5.0030680, https://doi.org/10.1063/5.0030680.
Annotation
The W2020 database of validated experimental transitions and accurate empirical energy levels of water isotopologues, introduced in the work of Furtenbacher et al. [J. Phys. Chem. Ref. Data 49, 033101 (2020)], is updated for H216O and newly populated with data for H217O and H218O. The H217O/H218O spectroscopic data utilized in this study are collected from 65/87 sources, with the sources arranged into 76/99 segments, and the data in these segments yield 27 045/66 166 (mostly measured) rovibrational transitions and 5278/6865 empirical energy levels with appropriate uncertainties. Treatment and validation of the collated transitions of H216O, H217O, and H218O utilized the latest, XML-based version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol and code, called xMARVEL. The empirical rovibrational energy levels of H217O and H218O form a complete set through 3204 cm−1 and 4031 cm−1, respectively. Vibrational band origins are reported for 37 and 52 states of H217O and H218O, respectively. The spectroscopic data of this study extend and improve the data collated by an International Union of Pure and Applied Chemistry Task Group in 2010 [J. Tennyson et al., J. Quant. Spectrosc. Radiat. Transfer 110, 2160 (2010)] as well as those reported in the HITRAN2016 information system. Following a minor but significant update to the W2020-H216O dataset, the joint analysis of the rovibrational levels for the series H216O, H217O, and H218O facilitated development of a consistent set of labels among these three water isotopologues and the provision of accurate predictions of yet to be observed energy levels for the minor isotopologues using the combination of xMARVEL results and accurate variational nuclear-motion calculations. To this end, 9925/8409 pseudo-experimental levels have been derived for H217O/H218O, significantly improving the coverage of accurate lines for these two minor water isotopologues up to the visible region. The W2020 database now contains almost all of the transitions, apart from those of HD16O, required for a successful spectroscopic modeling of atmospheric water vapor.
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.
L. Troitsyna, Dudaryonok A.S., J. Buldyreva, N. Filippov, N.N. Lavrentieva,
Temperature dependence of CH3I self-broadening coefficients in the ν6 fundamental,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106797,
DOI: 10.1016/j.jqsrt.2019.106797.
Annotation
Temperature dependence of methyl iodide self-broadening coefficients in the fundamental ν6 band is evaluated theoretically by the use of a semi-classical and a semi-empirical approaches in the range 200–400°K recommended for HITRAN. In the absence of not-room-temperature measurements, comparisons are performed solely between line-width sets computed by the two methods at some fixed temperatures. Traditional temperature exponents as well as parameters of the recently suggested double power law [JQSRT 2018;217:440-52] (going beyond the considered temperature range) are determined for (J, K)-lines with 0 ≤ J ≤ 70, K ≤ 20 requested by spectroscopic databases. Because of the negligible vibrational dependence, these data can be safely used for other perpendicular and parallel bands studied in atmospheric applications.
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.Campargue, E.V.Karlovets, E.Starikova, A.Sidorenko, D.Mondelain,
The absorption spectrum of 13CH4 in the 1.58 µm transparency window (6147–6653 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 244, Article 106842,
DOI: 10.1016/j.jqsrt.2020.106842, https://doi.org/10.1016/j.jqsrt.2020.106842.
Annotation
The room temperature absorption spectrum of 13CH4 is recorded by high sensitivity cavity ring down spectroscopy (CRDS) near 1.58 µm. The investigated region (6147–6653 cm−1) corresponds to a spectral region of weak absorption located between the strong bands of the tetradecad and icosad. The sensitivity of the recordings allowed for the measurement of more than 13000 lines for which line centers and line intensities are derived using a multiline fitting program. The obtained list is the first extensive list of 13C enriched methane in the region. It is believed to include a significant number of lines of 13CH3D. In addition, 185 lines were measured at 80 K by direct absorption spectroscopy (DAS) near 6600 cm−1. The line intensity detectivity threshold is on the order of a few 10−29 cm/molecule for the CRDS recordings at 296 K and 10−26 cm/molecule for the DAS recordings at 80 K. From the intensity ratio of the lines in common in the 296 K and 80 K empirical line lists near 6600 cm−1, 438 empirical values of the lower state energy level (Eemp) were derived. An additional set of 200 Eemp values were obtained by combining the present CRDS line intensities to DAS literature data near 6150 cm−1. The comparison to the TheoReTS ab initio line list shows an overall very good agreement for the line intensities. Significant deviations on the order of 0.1 cm−1 are noted for line positions. The obtained experimental data will be valuable to tune ab initio line positions to empirical values in future versions of the theoretical line lists. Finally, a first set of 900 lines belonging to the 5ν4 and ν2 + 4ν4 bands of the icosad are rovibrationally assigned on the basis of an effective Hamiltonian model. The energy values of the involved vibrational sublevels are reported.
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.
Christopher A.Beale, Robert J.Hargreaves, Phillip Coles, Jonathan Tennyson, Peter F.Bernath,
Erratum to “Infrared absorption spectra of hot ammonia” [J Quant Spectrosc Radiat Transf 203 (2017) 410-416],
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 245, Article 106870,
DOI: 10.1016/j.jqsrt.2020.106870, https://doi.org/10.1016/j.jqsrt.2020.106870.
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.
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.
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].
Michał Słowiński, Franck Thibault, Yan Tan, Jin Wang, An-Wen Liu, Shui-Ming Hu, Samir Kassi, Alain Campargue, Magdalena Konefał, Hubert Jóźwiak, Konrad Patkowski, Piotr Żuchowski, Roman Ciuryło, Daniel Lisak, and Piotr Wcisło,
H2-He collisions: Ab initio theory meets cavity-enhanced spectra,
Physical Review, A, 2020, Volume 101, Article 052705,
DOI: 10.1103/PhysRevA.101.052705.
Annotation
Fully quantum ab initio calculations of the collision-induced shapes of two rovibrational H2 lines perturbed by He provide an unprecedented subpercent agreement with ultra-accurate cavity-enhanced measurements. This level of consistency between theory and experiment hinges on a highly accurate potential energy surface and a realistic treatment of the velocity changing and dephasing collisions. In addition to the fundamental importance, these results show that ab initio calculations can provide reference data for spectroscopic studies of planet atmospheres at the required accuracy level and can be used to populate spectroscopic line-by-line databases.
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.
S.Makarov, Mikhail Yu.Tretyakov, Philip W.Rosenkranz,
Revision of the 60-GHz atmospheric oxygen absorption band models for practical use,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 243, Pages 10679,
DOI: 10.1016/j.jqsrt.2019.106798, https://doi.org/10.1016/j.jqsrt.2019.106798.
Annotation
Two models for millimeter-wave absorption by molecular oxygen in the air are updated. To derive the updated parameter set, earlier resonator spectrometer data are refined and recent data on the collisional parameters’ temperature behavior are taken into account. The updated models provide significantly better agreement between laboratory measurements and calculated absorption band profiles than their earlier versions. The predictive ability of the models is confirmed by new experimental data. The covariance matrix of empirical parameter uncertainties, together with absorption-calculation uncertainty, are evaluated for both updated models. Contributions of the various sources to the total calculation uncertainty are discussed.
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, S. Béguier, Tatyana Odintsova, M.Yu. Tretyakov, Olivier Pirali, A. Campargue, The O2 far-infrared absorption spectrum between 50 and 170 cm-1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106709,
DOI: 10.1016/j.jqsrt.2019.106709.
Annotation
The oxygen absorption spectrum in the 50–170 cm-1 spectral range is studied at the AILES beam line of the SOLEIL synchrotron with a Fourier transform spectrometer equipped with a 151-m multipass gas cell. The spectrum recorded at room temperature (23.15°C) with a pressure of 19.76 Torr is formed by weak pure rotational magnetic dipole transitions. Line parameters of 26 lines are derived and compared to literature values. In particular, measured line intensities confirm the 45 years-old previous values reported by Boreiko et al. (J. Quant. Spectrosc. Radiat. Transfer 32 (1984)109–117). The agreement with HITRAN intensities (within 1% level for the strongest lines) indicates that the 20% HITRAN error estimate was overly cautious: we show that the error is more likely within 2%.
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.
D.D.Tran, H.Tran, S.Vasilchenko, S.Kassi, A.Campargue, D.Mondelain,
High sensitivity spectroscopy of the O2 band at 1.27 µm: (II) air-broadened line profile parameters,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 240, Article 106673,
DOI: 10.1016/j.jqsrt.2019.106673, https://doi.org/10.1016/j.jqsrt.2019.106673.
Annotation
A cavity ring down spectrometer referenced to a frequency comb is used to study the profile of air-broadened O2 lines of the 1.27 µm band. To this aim, spectra of O2 in dry air and in N2 with 2% relative abundance of O2 were measured, in the 7720–7920 cm−1 and 7868–7887 cm-1 spectral ranges, respectively. Spectra were recorded at room temperature and various pressures ranging from 50 to 700 Torr. Detailed line-profile analysis is reported for 85 transitions using the speed-dependent Nelkin-Ghatak model and a multi-spectrum treatment of the two series of spectra. Line mixing was found necessary to be taken into account in the analysis of lines in the region of the Q branch. The derived line parameters including the broadening and shifting coefficients, the speed-dependence components of the collisional line broadening and shifting, as well as the Dicke narrowing parameter are discussed and compared to literature data. In particular, the speed-dependence components of the collisional broadening are found to agree satisfactorily with predictions obtained by molecular dynamic simulations. This obtained set of line-shape parameters should allow for improved modeling of atmospheric spectra in the 1.27 µm spectral 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.
Magdalena Konefał, Samir Kassi, Didier Mondelain, Alain Campargue,
High sensitivity spectroscopy of the O2 band at 1.27 µm: (I) pure O2 line parameters above 7920 cm−1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 241, Article 106653,
DOI: 10.1016/j.jqsrt.2019.106653, https://doi.org/10.1016/j.jqsrt.2019.106653.
Annotation
The atmospheric band of O2 near 1.27 µm plays an important role in determining the sounded air-mass from ground or space borne atmospheric spectra. This band consists of narrow absorption lines of the a 1Δg - X 3Σ-g (0-0) transitions superimposed to a much broader collision-induced absorption structure. The present contribution is part of a long standing project aiming to improve different aspects of the spectroscopy of this band by highly sensitive cavity ring down spectroscopy (CRDS).
In the present contribution, low pressure (5 and 10 Torr) spectra of pure O2 were recorded with unprecedented sensitivity in the 7920–8085 cm−1 interval (noise equivalent absorption, αmin, on the order of 10−12 cm−1) using an external cavity diode laser. About 170 lines including electric quadrupole transitions were accurately measured. The weakest lines have intensity on the order of 10−30 cm/molecule. The coupling of the CRDS spectrometer with a self-referenced frequency comb allows for an important gain on the accuracy of the line center determination. Detailed line profile analysis using the quadratic speed-dependent Nelkin-Ghatak profile was performed for a series of twelve lines recorded for pressures up to 150 Torr. In particular, the very weak self-pressure shifts (on the order of 10−3 cm−1/atm) could be determined for the first time. Line intensities with uncertainty of 1% are reported for lines with intensity larger than 10−28 cm/molecule. Accurate spectroscopic parameters of the a 1Δg(v = 0) upper level were fitted to the zero-pressure line centers. An rms value of 108 kHz (3.6 × 10−6 cm−1) is achieved for the (meas.-calc.) differences of the 16O2 a 1Δg(v = 0) upper level (Jmax= 37). Significant deviations compared to the HITRAN database are discussed.
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.
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.
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/.
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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.
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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.
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.
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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.
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].
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.
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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.
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.
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.
