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.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
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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.
An analysis of the measured rovibrational transitions is carried out for the 12C32S2 isotopologue of carbon disulfide. Data from 21 sources is extracted and validated using a consistent set of standard linear molecule quantum numbers. A corrected list of 8714 CS2 transitions forms the input to a Measured Active Rotational–Vibrational Energy Levels (MARVEL) procedure, generating 4279 empirical rovibrational energy levels across 138 bands of 12C32S2. Results are compared to the recent NASA Ames line list. While the agreement is generally good, issues are identified with the energy levels of some states, notably those with high values of the v2 bending quantum number.
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.
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.
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.
Publishing house
The University of Chicago Press,
1427 East 60th StreetChicago, IL 60637 USA
Voice: 773.702.7700Fax: 773.702.9756, http://www.press.uchicago.edu/.
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.
Sergey Tashkun, Alain Barbe, Semen Mikhailenko, Evgeniya Starikova,Vladimir Tyuterev,
Complete RITZ Set of Ro-Vibrational Energy Levels of 16O3 Deduced from Experimental Spectra: Critical Analysis of Transition Frequencies in Spectroscopic Databases,
Journal of Physical and Chemical Reference Data, 2024, Volume 53, Article 043101, https://doi.org/10.1063/5.0232298.
Annotation
In this work, we provide the most complete to date reference data for 28 572 rovibrational levels of the electronic ground state of the ozone 16O3 molecule up to the maximum rotational quantum numbers J = 80, Ka = 29 determined from 75 290 experimental transitions covering the range (0.3–7999) cm−1. These energy levels belong to 98 vibrational states extending up to 96.7% of the first dissociation threshold D0 of the molecule. The energy determination procedure is based uniquely on the fundamental Ritz-Planck-Einstein energy conservation principle without use of any approximate Hamiltonian models. A dedicated RITZ computer code produces uncertainties and the correlation matrix for all derived energy levels and permits the prediction of confidence intervals for all dipole-allowed transitions among these levels. The rms deviation of the RITZ transitions for microwave experimental data up to the THz range is 2.6 × 10−6 cm−1. For infrared transitions up to the fundamental and second overtone and combinational bands, including 10 and 5 μm regions important for atmospheric and astrophysical applications, the rms deviation is 1.8 × 10−4 cm−1. For the entire set of lines, the rms deviation is 5.5 × 10−4 cm−1 with the overall dimensionless weighted standard deviation of 0.7. Most of the energy level data is original. For the regions above 6000 cm−1, where empirical data have been previously obtained in the literature from CRDS laser measurements, our data agree well with the published values but provide a more realistic uncertainty analysis. Detailed comparisons of the RITZ transitions with the HITRAN2020 database are discussed and related recommendations are suggested.
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.
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.
Starikova, E.N., Barbe, A., Manceron, Grouiez B., Burgalat J. and Tyuterev V.G.,
Analysis of New Measurements of 18O-substituted Isotopic Species 16O16O18O and 16O18O16O of Ozone in the THz and Far-Infrared Ranges,
Atmospheric and Oceanic Optics, 2024, Volume 37, Pages 132–141,
DOI: 10.1134/S1024856024700167, https://doi.org/10.1134/S1024856024700167.
Annotation
High-resolution spectra corresponding to the rotational and the ν2–ν2 bands of the two most abundant isotopic species of ozone with one heavy 18O oxygen atom were recorded using SOLEIL synchrotron radiation source in the range 30–200 cm−1. Additionally, the ν2 vibrational-rotational bands were recorded between 550 and 880 cm−1 using a classical glowbar source that made it possible to extend and refine information compared to published data on the observed transitions of these bands. The analyses of recorded spectra permitted us to deduce experimental set of energy levels for the ground (000) and the first bending (010) vibrational states, which significantly exceeds literature data in terms of rotational quantum numbers. For both isotopic species, the weighted fits of all experimental line positions were carried out including previously published microwave data. As a result of this work, the improved values of rotational and centrifugal distortion parameters for the states (000) and (010) were obtained that permitted modelling the experimental line positions with a weighted standard deviation of 1.284 (2235 transitions) and 0.908 (4597 transitions), respectively, for 16O16O18O, and 1.168 (824 transitions) and 1.724 (2381 transitions) for 16O18O16O.
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.
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
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.
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.
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.
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.
S. Vasilchenko, A. Solodov, O. Egorov, and V. Tyuterev,
Accurate absolute absorption cross-sections of the ozone Wulf bands at 1 μm range: Measurements with high-resolution cw-CRDS laser techniques,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2024, Volume 312, Article 108817,
DOI: 10.1016/j.jqsrt.2023.108817, https://doi.org/10.1016/j.jqsrt.2023.108817.
Annotation
Ozone plays a major role in atmospheric chemistry and radiative processes with an impact on climate and ecosystems being also considered as a possible biosignature species in exoplanetary observations. This makes important an extension of accurate laboratory data to various spectral ranges. The present work provides absolute absorption cross-sections of ozone accurate to about 3% in the near-IR range around 1 µm using for the first time a continuous-wave cavity-ring-down spectrometer (cw-CRDS) for recording the transitions above the first dissociation threshold of O3. This has permitted high-sensitivity and high-resolution measurements covering the region from 9745 to 10850 cm−1 corresponding to the transitions from the electronic ground state to spin-rovibronic levels of excited triplet electronic states 3A2 and 3B2 that form the Wulf band system. Two complementary methods based on the stationary recording with the quasi-continuous laser tuning and on the pressure ramp measurements at carefully chosen grids of wavenumbers were implemented and provided very well consistent results within 2% on average. The experimental integrated absorption intensity in the range under the study is evaluated as 1.393×10−20 (± 2%) cm/molecule. The comparison with the available published data of continuous recordings shows that our absorption cross-sections are much more accurate, particularly in the region with complex partly resolved spin-rovibronic spectral patterns. This region corresponds to a transparency near-IR window of the water vapor and is thus well suited for atmospheric applications. The theoretical modeling of the measured spectra using eight rovibronic bands is discussed. The experimental absorption cross-sections at the dense grid of wavenumbers are provided in the electronic supplementary files, which could be used as new reference data in the 9745 to 10850 cm−1 range.
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.
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.
V. G. Tyuterev, A. Barbe, L. Manceron, B. Grouiez, S. A. Tashkun, J. Burgalat, and M. Rotger,
Ozone spectroscopy in the terahertz range from first high-resolution synchrotron SOLEIL experiments combined with far-infrared measurements and ab initio intensity calculations,
Spectrochimica Acta Part A: Molecular Spectroscopy, 2024, Volume 305, Article 123456,
DOI: 10.1016/j.saa.2023.123456, https://doi.org/10.1016/j.saa.2023.123456.
Annotation
Ozone is one of the important molecules in terms of the impact on the atmospheric chemistry, climate changes, bio- and eco-systems and human health. It has a strong absorption in the microwave, terahertz and far-infrared spectral ranges where a large part of the Earth’s outgoing longwave radiation to space is located. In this work, the observations, and analyses of the ozone high-resolution spectra in the THz range recorded using the Synchrotron light source of the SOLEIL CNRS equipment are reported for the first time. Thanks to the exceptional brightness of the Synchrotron radiation and to the signal/noise ratio, it was possible to observe many more ozone transitions of the cold rotational band and the hot ν2-ν2 band in the range 0.9–6 THz compared to the previous works. In addition, we have carried out new measurements and assignments for the ν2 band. The simultaneous fit of the rotational band GS-GS, the hot band ν2-ν2 and the FIR ν2 band yielded an overall weighted standard deviation of 0.68 for 13,466 line positions within the experimental accuracy. This includes all previously available MW (with the best uncertainty 0.1 – 10 kHz), FIR data and the original SOLEIL measurements that provided experimental accuracy of 0.00005 – 0.0001 cm−1 for the best lines. Significant deviations in new experimental spectra compared to available spectroscopic databases were evidenced, particularly for the line positions and energy levels at high J, Ka rotational quantum numbers that are the most pronounced in the 4.5 – 6 THz range. Accurate ab initio calculations of line intensities combined with empirically fitted line positions were used to create new linelists that permit theoretical modelling of the transmittance in a good agreement with the Synchrotron spectra in the entire range of observations for various pressures and optical paths. The region near 100 cm−1 and above appears to be more sensitive to the temperature conditions that should be considered in atmospheric observation for the currently operational and future ground based and space missions.
Journal
Spectrochimica Acta Part A: Molecular Spectroscopy [Spectrochimica Acta Part A: Molecular Spectroscopy], Elsevier.
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.
V. G. Tyuterev, A. Barbe, L. Manceron, B. Grouiez, S. A. Tashkun, J. Burgalat, and M. Rotger,
Ozone spectroscopy in the terahertz range from first high-resolution synchrotron SOLEIL experiments combined with far-infrared measurements and ab initio intensity calculations,
Spectrochimica Acta Part A: Molecular Spectroscopy, 2024, Volume 305, Article 123456,
DOI: /10.1016/j.saa.2023.123456, https://doi.org/10.1016/j.saa.2023.123456.
Annotation
Ozone is one of the important molecules in terms of the impact on the atmospheric chemistry, climate changes, bio- and eco-systems and human health. It has a strong absorption in the microwave, terahertz and far-infrared spectral ranges where a large part of the Earth’s outgoing longwave radiation to space is located. In this work, the observations, and analyses of the ozone high-resolution spectra in the THz range recorded using the Synchrotron light source of the SOLEIL CNRS equipment are reported for the first time. Thanks to the exceptional brightness of the Synchrotron radiation and to the signal/noise ratio, it was possible to observe many more ozone transitions of the cold rotational band and the hot ν2-ν2 band in the range 0.9–6 THz compared to the previous works. In addition, we have carried out new measurements and assignments for the ν2 band. The simultaneous fit of the rotational band GS-GS, the hot band ν2-ν2 and the FIR ν2 band yielded an overall weighted standard deviation of 0.68 for 13,466 line positions within the experimental accuracy. This includes all previously available MW (with the best uncertainty 0.1 – 10 kHz), FIR data and the original SOLEIL measurements that provided experimental accuracy of 0.00005 – 0.0001 cm−1 for the best lines. Significant deviations in new experimental spectra compared to available spectroscopic databases were evidenced, particularly for the line positions and energy levels at high J, Ka rotational quantum numbers that are the most pronounced in the 4.5 – 6 THz range. Accurate ab initio calculations of line intensities combined with empirically fitted line positions were used to create new linelists that permit theoretical modelling of the transmittance in a good agreement with the Synchrotron spectra in the entire range of observations for various pressures and optical paths. The region near 100 cm−1 and above appears to be more sensitive to the temperature conditions that should be considered in atmospheric observation for the currently operational and future ground based and space missions.
Journal
Spectrochimica Acta Part A: Molecular Spectroscopy [Spectrochimica Acta Part A: Molecular Spectroscopy], Elsevier.
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.
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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If released data are to be truly reusable, critical evaluation is needed to verify experimental rigour and the completeness of their description.
Focused peer-review evaluates the technical quality and completeness of each Data Descriptor and associated datasets.
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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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
David Jacquemart, Corinne Boursier, Hadj Elandaloussi, Pascal Jeseck, Yao Té, Christof Janssen,
Multi-spectral investigation of ozone: Part II. Line intensity measurements at one percent accuracy around 5 µm and 10 µm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 279, Article 108050,
DOI: 10.1016/j.jqsrt.2021.108050, https://doi.org/10.1016/j.jqsrt.2021.108050.
Annotation
Ozone line parameters have been retrieved from high-resolution Fourier transform spectra in the 5-µm and 10-µm spectral regions using a H-shaped cell with two parallel paths described in the first paper of the series (Multi-spectral investigation of ozone: Part I. Setup & uncertainty budget). The experimental arrangement allows for quasi simultaneous acquisition of spectra at 5 µm and 10 µm with consistent ozone pressure. A multispectrum fitting procedure has been used to accurately measure line positions and intensities. Special care has been taken to determine the instrument line shape and its effect on line intensities and sources of uncertainties from the assumption of a molecular line profile have been investigated.
Line positions and intensities have been retrieved for 497 transitions at 10 µm, mostly (476) from the ν3 band, but also from the ν1 band (18 transitions) and from the ν2+ν3–ν2 hot band (3 transitions). At 5 µm, 319 transitions have been determined, of which 316 belong to the ν1+ν3 and 3 to the 2ν3 bands. Comparisons with previous experiments and calculations as well as with databases are presented, showing systematic discrepancies. The new intensity data at the unprecedented 1% accuracy level unambiguously indicates that atmospheric databases currently suffer from systematic biases up to 4.2% in the ν1+ν3 band and 2.2% in the ν3 band. The present results will help to resolve the long-standing UV-IR discrepancy observed in atmospheric and laboratory ozone studies. Comparisons with yet unpublished measurements and Hamiltonian-type calculations, as well as with recently published ab-initio calculations show an average discrepancy between 0.1% and 1.2% with sub-percent (0.4–0.8%) dispersion. The small scatter of the comparison confirms the sub-percent precision of both, the calculations, and the measurements.
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.
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.
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.
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.
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.
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.
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.
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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.
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.
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;
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wide and narrow bandgap semiconductor properties and applications
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characterization and studies of surfaces and interfaces:
linear and nonlinear optical probes
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scanning probes: STM, AFM, SNOM etc.
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properties of solid-liquid interfaces
properties of biological interfaces
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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
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metamaterials
Research papers. Reports of original research work; not normally more than 8500 words (10 journal pages).
Fast Track Communications. Short, timely articles of high impact and high quality, with a strict page limit of 3500 words (4 journal pages).
Topical reviews. Timely review articles on an emerging field commissioned by the Editorial Board.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
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.
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.
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.
A. Owens, J. Tennyson and S.N. Yurchenko,
ExoMol line lists -- XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 502, Pages 1128-1135,
DOI: 10.1093/mnras/staa4041.
Annotation
Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles methodologies, comprehensive molecular line lists for KOH and NaOH that are applicable for temperatures up to T = 3500 K are presented. The KOH OYT4 line list covers the 0–6000 cm−1 (wavelengths λ > 1.67 μm) range and comprises 38 billion transitions between 7.3 million energy levels with rotational excitation up to J = 255. The NaOH OYT5 line list covers the 0–9000 cm−1 (wavelengths λ > 1.11 μm) range and contains almost 50 billion lines involving 7.9 million molecular states with rotational excitation up to J = 206. The OYT4 and OYT5 line lists are available from the ExoMol database at www.exomol.com and should greatly aid the study of hot rocky exoplanets.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
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.
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.
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.
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.
Vasilchenko S.S., Kassi S., Mondelain D. and Campargue A.,
High-Resolution Laser Spectroscopy of the Ozone Molecule at the Dissociation Threshold,
Atmospheric and Oceanic Optics, 2021, Volume 34, Issue 5, Pages 373–380,
DOI: 10.1134/S1024856021050237, https://doi.org/10.1134/S1024856021050237.
Annotation
High-sensitivity spectra of the main ozone isotopologue were recorded using a cavity ring-down spectrometer in the region 7920–8670 cm−1, which covers the range up to the dissociation threshold and higher. A sensitivity on the order of 2 × 10−11 cm−1 has been attained, which makes it possible to detect high-energy combination rovibrational bands up to ten vibrational quanta in the electronic ground state. Line positions and intensities are measured for these bands. Hot vibronic bands of the 16O3 isotopologue formed by transitions from the (100) and (020) electronic ground state levels to the excited 3A2 triplet state were recorded for the first time providing new information about the dependence of predissociation broadening on rotational 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.
Старикова Е. Н., Barbe A.,
Экспериментальные центры двенадцати полос изотополога озона 16О16О18О в диапазоне 3400–5600см-1. Сравнение с теоретическими расчетами на основе функции потенциальной энергии молекулы,
Оптика атмосферы и океана, 2021, Volume 34, Issue 12, Pages 927–933,
DOI: 10.15372/AOO20211201.
Annotation
Two spectra of 18O-enriched ozone in the 3400–5600 cm−1 range were recorded with the Fourier spectrometer of the University of Reims. The experimental centers of 12 rotational–vibrational bands of the 16O16O18O isotopologue were determined from the spectra analysis. They are compared with theoretical calculations based on the potential energy surface of the molecule.
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
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.
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.
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.
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.
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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.
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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.
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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.
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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.
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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.
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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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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.
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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.
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.
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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
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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.
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Sheppard, K. B., Welbanks, L., Mandell, A. M., Madhusudhan, N., Nikolov, N., Deming, D., Henry, G. W., Williamson, M. H., Sing, D. K., Lopez-Morales, M., Ih, J., Sanz-Forcada, J., Lavvas, P., Ballester, G. E., Evans, T. M., Munoz, A. G., dos Santos, L. A.,
The Hubble PanCET program: A metal-rich atmosphere for the inflated hot Jupiter HAT-P-41b,
The Astrophysical Journal, 2021, Volume 161, Pages 51,
DOI: 10.3847/1538-3881/abc8f4.
Annotation
We present a comprehensive analysis of the 0.3–5 μm transit spectrum for the inflated hot Jupiter HAT-P-41b. The planet was observed in transit with Hubble STIS and WFC3 as part of the Hubble Panchromatic Comparative Exoplanet Treasury (PanCET) program, and we combine those data with warm Spitzer transit observations. We extract transit depths from each of the data sets, presenting the STIS transit spectrum (0.29–0.93 μm) for the first time. We retrieve the transit spectrum both with a free-chemistry retrieval suite (AURA) and a complementary chemical equilibrium retrieval suite (PLATON) to constrain the atmospheric properties at the day–night terminator. Both methods provide an excellent fit to the observed spectrum. Both AURA and PLATON retrieve a metal-rich atmosphere for almost all model assumptions (most likely O/H ratio of log10Z/Zo=1.46-0.68+0.53 and log10Z/Zo=2.33-0.25+0.23, respectively); this is driven by a 4.9σ detection of H2O as well as evidence of gas absorption in the optical (>2.7σ detection) due to Na, AlO, and/or VO/TiO, though no individual species is strongly detected. Both retrievals determine the transit spectrum to be consistent with a clear atmosphere, with no evidence of haze or high-altitude clouds. Interior modeling constraints on the maximum atmospheric metallicity (log10Z/o<1.7) favor the AURA results. The inferred elemental oxygen abundance suggests that HAT-P-41b has one of the most metal-rich atmospheres of any hot Jupiters known to date. Overall, the inferred high metallicity and high inflation make HAT-P-41b an interesting test case for planet formation theories.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Yachmenev, A., Campargue, A., Yurchenko, S. N., Küpper, J., Tennyson, J.,
Electric quadrupole transitions in carbon dioxide,
The Journal of Chemical Physics, 2021, Volume 154, Article 211104,
DOI: 10.1063/5.0053279, https://doi.org/10.1063/5.0053279.
Annotation
Recent advances in high sensitivity spectroscopy have made it possible, in combination with accurate theoretical predictions, to observe, for the first time, very weak electric quadrupole transitions in a polar polyatomic molecule of water. Here, we present accurate theoretical predictions of the complete quadrupole rovibrational spectrum of a non-polar molecule CO2, important in atmospheric and astrophysical applications. Our predictions are validated by recent cavity enhanced absorption spectroscopy measurements and are used to assign few weak features in the recent ExoMars Atmospheric Chemistry Suite mid-infrared spectroscopic observations of the Martian atmosphere. Predicted quadrupole transitions appear in some of the mid-infrared CO2 and water vapor transparency regions, making them important for detection and characterization of the minor absorbers in water- and CO2 -rich environments, such as those present in the atmospheres of Earth, Venus, and Mars.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
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.
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.
Danilovich, T., Gottlieb, C.A., Decin, L., Richards, A.M.S., Lee K.L.K., Kaminski, T., Patel, N.A., Young, K.H., Menten, K.M.,
Rotational spectra of vibrationally excited AlO and TiO in oxygen-rich stars,
The Astrophysical Journal, 2020, Volume 904, Pages 110,
DOI: 10.3847/1538-4357/abc079.
Annotation
Rotational transitions in vibrationally excited AlO and TiO—two possible precursors of dust—were observed in the 300 GHz range (1 mm wavelength) toward the oxygen-rich asymptotic giant branch (AGB) stars R Dor and IK Tau with ALMA, and vibrationally excited AlO was observed toward the red supergiant VY CMa with the SMA. The J = 11 → 10 transition of TiO in the v = 1 and 2 levels and the N = 9 → 8 transition in the v = 2 level of AlO were identified toward R Dor, the J = 11 → 10 line of TiO was identified in the v = 1 level toward IK Tau, and two transitions in the v = 1 and 2 levels of AlO were identified toward VY CMa. The newly derived high vibrational temperature of TiO and AlO in R Dor of 1800 ± 200 K and prior measurements of the angular extent confirm that the majority of the emission is from a region within ≲2R⋆ of the central star. A full radiative transfer analysis of AlO in R Dor yielded a fractional abundance of ∼3% of the solar abundance of Al. From a similar analysis of TiO a fractional abundance of ∼78% of the solar abundance of Ti was found. The observations provide indirect evidence that TiO is present in a rotating disk close to the star. Further observations in the ground and excited vibrational levels are needed to determine whether AlO, TiO, and TiO2 are seeds of the Al2O3 dust in R Dor, and perhaps in the gravitationally bound dust shells in other AGB stars with low mass-loss rates.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Lewis, N.K., Wakeford, H.R., MacDonald, R.J., Goyal, J. M., Sing, D. K., Barstow, J., Powell, D., Kataria, T., Mishra, I., Marley, M. S., Batalha, N. E., Moses, J.I., Gao, P., Wilson, T.J., Chubb, K. L., Mikal-Evans, T., Nikolov, N., Pirzkal, N., Spake, J.J., Stevenson, K.B., Valenti, J., Zhang, X.,
Into the UV: The atmosphere of the hot Jupiter HAT-P-41b revealed,
The Astrophysical Journal Letters, 2020, Volume 902, Pages L19,
DOI: 10.3847/2041-8213/abb77f.
Annotation
For solar system objects, ultraviolet spectroscopy has been critical in identifying sources of stratospheric heating and measuring the abundances of a variety of hydrocarbon and sulfur-bearing species, produced via photochemical mechanisms, as well as oxygen and ozone. To date, fewer than 20 exoplanets have been probed in this critical wavelength range (0.2–0.4 μm). Here we use data from Hubble's newly implemented WFC3 UVIS G280 grism to probe the atmosphere of the hot Jupiter HAT-P-41b in the ultraviolet through optical in combination with observations at infrared wavelengths. We analyze and interpret HAT-P-41b's 0.2–5.0 μm transmission spectrum using a broad range of methodologies including multiple treatments of data systematics as well as comparisons with atmospheric forward, cloud microphysical, and multiple atmospheric retrieval models. Although some analysis and interpretation methods favor the presence of clouds or potentially a combination of Na, VO, AlO, and CrH to explain the ultraviolet through optical portions of HAT-P-41b's transmission spectrum, we find that the presence of a significant H− opacity provides the most robust explanation. We obtain a constraint for the abundance of H−, $mathrm{log}({{rm{H}}}^{-})=-8.65pm 0.62$, in HAT-P-41b's atmosphere, which is several orders of magnitude larger than predictions from equilibrium chemistry for a ∼1700–1950 K hot Jupiter. We show that a combination of photochemical and collisional processes on hot hydrogen-dominated exoplanets can readily supply the necessary amount of H− and suggest that such processes are at work in HAT-P-41b and the atmospheres of many other hot Jupiters.
Journal
The Astrophysical Journal Letters [The Astrophysical Journal Letters], Institute of Physics Publishing,
ISSN: 2041-8205.
The Astrophysical Journal Letters is a peer-reviewed express scientific journal that allows astrophysicists to rapidly publish short notices of significant original research. The American Astronomical Society has chosen IOP Publishing to publish The Astrophysical Journal.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
Ranjan, S., Schwieterman, E. W., Harman, C., Fateev, A., Sousa-Silva, C., Seager, S., Hu, R.,
Photochemistry of anoxic abiotic habitable planet atmospheres: Impact of new H2O cross-sections,
The Astrophysical Journal, 2020, Volume 896, Pages 148,
DOI: 10.3847/1538-4357/ab9363.
Annotation
We present a study of the photochemistry of abiotic habitable planets with anoxic CO2–N2 atmospheres. Such worlds are representative of early Earth, Mars, and Venus and analogous exoplanets. Photodissociation of H2O controls the atmospheric photochemistry of these worlds through production of reactive OH, which dominates the removal of atmospheric trace gases. The near-UV (NUV; >200 nm) absorption cross sections of H2O play an outsized role in OH production; these cross sections were heretofore unmeasured at habitable temperatures (<373 K). We present the first measurements of NUV H2O absorption at 292 K and show it to absorb orders of magnitude more than previously assumed. To explore the implications of these new cross sections, we employ a photochemical model; we first intercompare it with two others and resolve past literature disagreement. The enhanced OH production due to these higher cross sections leads to efficient recombination of CO and O2, suppressing both by orders of magnitude relative to past predictions and eliminating the low-outgassing "false-positive" scenario for O2 as a biosignature around solar-type stars. Enhanced [OH] increases rainout of reductants to the surface, relevant to prebiotic chemistry, and may also suppress CH4 and H2; the latter depends on whether burial of reductants is inhibited on the underlying planet, as is argued for abiotic worlds. While we focus on CO2-rich worlds, our results are relevant to anoxic planets in general. Overall, our work advances the state of the art of photochemical models by providing crucial new H2O cross sections and resolving past disagreement in the literature and suggests that detection of spectrally active trace gases like CO in rocky exoplanet atmospheres may be more challenging than previously considered.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Bai, X., Steimle, T. S.,
The stark effect, Zeeman effect, and transition dipole moments for the B 2Σ+ − X 2Σ+ band of aluminum monoxide, AlO,
The Astrophysical Journal, 2020, Volume 889, Pages 147,
DOI: 10.3847/1538-4357/ab6327.
Annotation
The experimentally measured radiative lifetimes and branching ratios were combined to determine the transition dipole moments for the B2Σ+(v = 0–3) → X2Σ+(v = 0–6) bands of aluminum monoxide, AlO, and compared with theoretical predictions. The B2Σ+–X2Σ+ (0, 1) band of a molecular beam sample of AlO was recorded at high spectral resolution both field-free and in the presence of static electric and magnetic fields. The 27Al(I = 5/2) hyperfine interaction in the B2Σ+(v = 0) state was analyzed. The observed Stark shifts were analyzed to produce permanent electric dipole moments of 1.94(8) D and 4.45(3) D for the B2Σ+(v = 0) and X2Σ+(v = 1) states, respectively. It is demonstrated that the observed Zeeman spectra can be simulated using an effective Hamiltonian with the associated expected g-factors for both the X2Σ+(v = 1) and B2Σ+(v = 0) states.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
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.
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.
Evelyne Roueff, Sylvie Sahal-Bréchot, Milan S. Dimitrijević, Nicolas Moreau and Hervé Abgrall,
The Spectroscopic Atomic and Molecular Databases at the Paris Observatory,
Atoms, 2020, Volume 8, Issue 3, Pages 36,
DOI: 10.3390/atoms8030036, https://doi.org/10.3390/atoms8030036.
Annotation
This paper is intended to give a comprehensive overview of the current status and developments of the Paris Observatory STARK-B, MOLAT and SESAM databases which can be interrogated thanks to interoperability tools. The STARK-B database provides shifting and broadening parameters of different atomic and ionic transitions due to impacts with charged particles (the so-called Stark broadening) for different temperatures and densities. The spectroscopic MOLAT and SESAM databases provide the wavelengths, the oscillator strengths or Einstein spontaneous emission coefficients of H 2 , CO and isotopologues molecules.
Giulio Del Zanna and Peter R. Young,
Atomic Data for Plasma Spectroscopy: The CHIANTI Database, Improvements and Challenges,
Atoms, 2020, Volume 8, Issue 3, Pages 46,
DOI: 10.3390/atoms8030046, https://doi.org/10.3390/atoms8030046.
Annotation
CHIANTI is an atomic database and software package for modeling emission lines and continua from hot astrophysical plasmas. It is freely available to all researchers and has been widely used in the Heliophysics and Astrophysics communities for almost 25 years. In this review, we summarize the properties of the current version of the database and give an overview of the relevant atomic processes. We also discuss progress towards a complete implementation of collisional-radiative modeling, simultaneously solving for atomic level and ion populations for individual elements.
Over the last 25 years, the atomic standard reference databases and online tools developed at the National Institute of Standards and Technology (NIST) have provided users around the world with the highest-quality data on various atomic parameters (e.g., level energies, transition wavelengths, and oscillator strengths) and online capabilities for fast and reliable collisional-radiative modeling of diverse plasmas. Here we present an overview of the recent developments regarding NIST numerical and bibliographic atomic databases and outline the prospects and vision of their evolution
Reed, Z. D., Long, D. A., Fleurbaey, H., Hodges, J. T.,
SI-traceable molecular transition frequency measurements at the 10−12 relative uncertainty level,
Optica, 2020, Volume 7, Pages 1209-1220,
DOI: 10.1364/OPTICA.395943, https://doi.org/10.1364/OPTICA.395943.
Annotation
Accurate and spectroscopic measurements of molecular transition frequencies are increasingly being employed in a variety of rigorous tests of physics, including the validity of quantum electrodynamics, the proton–electron mass ratio, and the dipole moment of the electron. Near-infrared molecular transitions may also underpin secondary frequency standards for length metrology and provide convenient wavelength standards for telecommunication and spectroscopy. To report progress in this field, we describe measurements of near-infrared Doppler-broadened carbon dioxide line positions. Our experiment uses cavity ring-down spectroscopy in the linear domain and provides an accurate International System of Units (SI)-traceable frequency axis via active locking of the probe laser and ring-down cavity to a Cs-clock-referenced optical frequency comb. The approach has several key attributes: the ability to rapidly scan the probe laser while maintaining a phase lock to the optical frequency comb, continuously tunable spectrum frequency axes that are not limited by the cavity mode spacing, and high signal-to-noise-ratio spectra resulting in stationary statistics amenable to long-term averaging. This performance is achieved by phase locking a single-mode probe laser to the optical frequency comb, coherent electro-optical phase modulation for rapid cavity mode-to-mode shifting of the probe laser, and sub-kilohertz-level frequency stabilization of the ring-down cavity relative to the probe laser. We report vacuum transition frequencies of five transitions in the (30012)←(00001) vibrational band of 12C16O2 near 1.57 µm and achieve combined standard uncertainties as low as 212 Hz, corresponding to a relative combined standard uncertainty near 10−12.
Optica is an open-access, online-only journal dedicated to the rapid dissemination of high-impact peer-reviewed research across the entire spectrum of optics and photonics. Published monthly by Optica Publishing Group, Optica provides a forum for pioneering research to be swiftly accessed by the international community, whether that research is theoretical or experimental, fundamental or applied.
The Journal seeks articles that will be of significant interest to the optics and broader scientific community. As a result, the process for paper acceptance is inherently highly selective.
The acceptance criteria for Optica include:
Significance, potential impact, originality,
High technical quality, integrity and scientific rigor,
Readability, interest to the broader optics and scientific communities.
Optica publishes original research letters (4 pages), research articles (6-8 pages), and mini-reviews (8-12 pages). The Journal has recently introduced memoranda (2 pages); short announcements of particularly exciting breakthroughs and innovations. Comments and Replies will also be published. Incremental work that does not convincingly add new and important results of broad interest to the optics and photonics communities will be declined by Optica.
Context. This study is based on models of the first overtone (Δv = 2) bands of the monosubstituted isotopologues of CO at 2.3 μm in the spectrum of Arcturus (K2 III) and of the monosubstituted isotopologues of SiO at 4 μm in the spectrum of the red giant HD 196610 (M6 III).
Aims. We aim to investigate problems involving the computation of the first overtone bands of isotopologues of CO and SiO in the spectra of late-type stars and to determine isotopic abundances.
Methods. We used fits of theoretical synthetic spectra to the observed stellar molecular bands of CO and SiO for determining the abundances for isotopes of C, O, and Si.
Results. Fits of synthetic spectra of the 12C16O first overtone bands at 2.3 μm computed with three available line lists to the observed spectrum of Arcturus provide the same carbon abundance [C] = − 0.6 and isotopic ratio of carbon 12C/13C = 10 ± 2. However, the quality of fits to the observed spectrum differ for three line lists used. Furthermore, the derived oxygen isotopic ratio 16O/18O = 2000 ± 500 is larger than that known in the solar system, where 16O/18O = 500. The silicon isotopic ratio in the atmosphere of the red giant HD 196610 has been revised. Using the ExoMol SiO line list with appropriate statistical weights for the SiO isotopologues, the “non-solar” ratio 28Si:29Si:30Si = 0.86 ± 0.03:0.12 ± 0.02:0.02 ± 0.01 is obtained.
Conclusions. We find that: (a) the computed isotopic carbon and silicon ratios determined by the fits to the observed spectrum depend on the adopted abundance of C and Si, respectively; and (b) Correct treatment of the nuclear spin degeneracies parameter is of crucial importance for today’s application of HITRAN and ExoMol line lists in the astrophysical computations.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
M. T. Horsch, C. Niethammer, G. Boccardo, P. Carbone, S. Chiacchiera, M. Chiricotto, J. D. Elliott, V. Lobaskin, P. Neumann, P. Schiffels, M. A. Seaton, I. T. Todorov, J. Vrabec, W. L. Cavalcanti,
Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering,
Journal of Chemical & Engineering Data, 2020, Volume 65, Issue 3, Pages 1313-1329.
Annotation
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at the semantic level. To achieve semantic interoperability, the present work introduces two ontologies that provide a formal specification of the entities occurring in a simulation workflow and the relations between them: The software ontology VISO is developed to represent software packages and their features, and OSMO, an ontology for simulation, modeling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modeling. As a proof of concept, OSMO is employed to describe a use case of the TaLPas workflow management system, a scheduler and workflow optimizer for particle-based simulations.
Journal
Journal of Chemical & Engineering Data [J. Chem. Eng. Data.], American Chemical Society,
ISSN: 0021-9568, e-ISSN: 1520-5134.
The Journal of Chemical & Engineering Data is the leading source for rigorous, experimental data on the physical, thermodynamic, and transport properties of organic and inorganic compounds and their mixtures, including systems of biomechanical interest. In addition, it is the major international source for high-quality experimental data on pure compounds and their mixtures in the gaseous, liquid and solid, states as well as semi-empirical and theoretical correlations for predicting properties of scientific and technological importance. The journal features reviews, evaluations, and predictive schemes for thermophysical properties, along with descriptions of new experimental techniques. Data published in the Journal forms the basis of major numeric databases of technical information. The Journal of Chemical & Engineering Data is an authoritative source of the latest international standards on symbols, terminology, and units of measurement required for the unambiguous reporting of results.
ACS is a congressionally chartered independent membership organization which represents professionals at all degree levels and in all fields of chemistry and sciences that involve chemistry.
Fonfria, J. P., Montiel, E. J., Cernicharo, J., DeWitt, C. N., Richter, M. J.,
Detection of infrared fluorescence of carbon dioxide in R Leonis with SOFIA/EXES,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 643, Pages L15,
DOI: 10.1051/0004-6361/202039547, https://doi.org/10.1051/0004-6361/202039547.
Annotation
We report on the detection of hot CO2 in the O-rich asymptotic giant branch star R Leo based on high spectral resolution observations in the range 12.8−14.3 μm carried out with the Echelon-cross-Echelle Spectrograph (EXES) mounted on the Stratospheric Observatory for Infrared Astronomy (SOFIA). We found ≃240 CO2 emission lines in several vibrational bands. These detections were possible thanks to a favorable Doppler shift that allowed us to avoid contamination from telluric CO2 features. The highest excitation lines involve levels at an energy of ≃7000 K. The detected lines are narrow (average deconvolved width ≃2.5 km s−1) and weak (usually ≲10% the continuum). A ro-vibrational diagram shows that there are three different populations, warm, hot, and very hot, with rotational temperatures of ≃550, 1150, and 1600 K, respectively. From this diagram, we derived a lower limit for the column density of ≃2.2 × 1016 cm−2. Further calculations based on a model of the R Leo envelope suggest that the total column density can be as large as 7.0 × 1017 cm−2 and the abundance with respect to H2 ≃2.5 × 10−5. The detected lines are probably formed due to the de-excitation of CO2 molecules from high energy vibrational states, which are essentially populated by the strong R Leo continuum at 2.7 and 4.2 μm.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
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.
Trokhimovskiy, A., Perevalov, V. I., Korablev, O., Fedorova, A., Olsen, K. S., Bertaux, J. L., Patrakeev, A., Shakun, A., Montmessin, F., Lefèvre, F., Lukashevskaya, A.,
First observation of the magnetic dipole CO2 absorption band at 3.3 μm in the atmosphere of Mars by the ExoMars Trace Gas Orbiter ACS instrument,
Astronomy and Astrophysics, 2020, Volume 639, Pages A142,
DOI: 10.1051/0004-6361/202038134, https://doi.org/10.1051/0004-6361/202038134.
Annotation
The atmosphere of Mars is dominated by CO2, making it a natural laboratory for studying CO2 spectroscopy. The Atmospheric Chemistry Suite (ACS) on board the ExoMars Trace Gas Orbiter uses solar occultation geometry to search for minor atmospheric species. During the first year of ACS observations, the attention was focused on the spectral range covering the methane ν3 absorption band, 2900–3300 cm−1, which has previously been observed on Mars. No methane was detected by ACS; instead, an improvement of the data processing has led to the identification of 30 weak absorption lines that were missing from spectroscopic databases. Periodic series of absorptions up to ~1.6% deep are observed systematically around the position of the methane Q-branch when the line of sight penetrates below 20 km (creating an optical path length of 300–400 km, with an effective pressure of a few millibar). The observed frequencies of the discovered lines match theoretically computed positions of the P-, Q-, and R-branches of the magnetic dipole and electric quadrupole 01111-00001 (ν2 + ν3) absorption bands of the main CO2 isotopologue; neither band has been measured or computed before. The relative depths of the observed spectral features support the magnetic dipole origin of the band. The contribution of the electric quadrupole absorption is several times smaller. Here we report the first observational evidence of a magnetic dipole CO2 absorption.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
Terraz, L., Silva, T., Morillo-Candas, A., Guaitella, O., Tejero-del-Caz, A., Alves, L. L., Guerra, V.,
Influence of N2 on the CO2 vibrational distribution function and dissociation yield in non-equilibrium plasmas,
Journal of Physics D: Applied Physics, 2020, Volume 53, Article 094002,
DOI: 10.1088/1361-6463/ab55fb.
Annotation
This work explores the effect of nitrogen addition on CO2 dissociation under various non-equilibrium plasma conditions. Experiments are performed in non-thermal plasmas sustained by DC pulsed discharges, for pressure and current ranges of 1 to 5 Torr and 20 to 50 mA, respectively. A self-consistent model, previously validated for pure CO2 discharges, is further extended to take into account e-V, V-T and V–V reactions involving N2. Both model predictions and experimental data reveal a maximum of the asymmetric vibrational temperature T3 at 5 Torr during the discharge around 1 ms, while no such maximum is visible at 1 Torr before the saturation occurs. It is shown that V-T deactivation by O atoms can have a strong influence on the vibrational kinetics, by directly affecting the relaxation of N2 vibrational excited states and, as a consequence, the very important energy transfers between vibrationally excited N2 and CO2 molecules. The experimental results show a twice as large CO2-conversion rate when N2 gas is added to the plasma. The simulations suggest this effect cannot be the result of an increased dissociation by direct electron impact due to modifications in the reduced electric field, but rather of some other contribution to dissociation and/or inhibition of reactions giving back CO2.
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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.
Goyal, J. M., Mayne, N., Drummond, B., Sing, D. K., Hebrard, E., Lewis, N., Tremblin, P., Phillips, M. W., Mikal-Evans, T., Wakeford, H. R.,
A library of self-consistent simulated exoplanet atmospheres,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 498, Issue 4, Pages 4680-4704,
DOI: 10.1093/mnras/staa2300, https://doi.org/10.1093/mnras/staa2300.
Annotation
We present a publicly available library of model atmospheres with radiative-convective equilibrium pressure–temperature (P-T) profiles fully consistent with equilibrium chemical abundances, and the corresponding emission and transmission spectrum with R ∼ 5000 at 0.2 µm decreasing to R ∼ 35 at 30 µm, for 89 hot Jupiter exoplanets, for four recirculation factors, six metallicities, and six C/O ratios. We find the choice of condensation process (local/rainout) alters the P-T profile and thereby the spectrum substantially, potentially detectable by James Webb Space Telescope. We find H− opacity can contribute to form a strong temperature inversion in ultrahot Jupiters for C/O ratios ≥ 1 and can make transmission spectra features flat in the optical, alongside altering the entire emission spectra. We highlight how adopting different model choices such as thermal ionization, opacities, line-wing profiles and the methodology of varying the C/O ratio, effects the P-T structure, and the spectrum. We show the role of Fe opacity to form primary/secondary inversion in the atmosphere. We use WASP-17b and WASP-121b as test cases to demonstrate the effect of grid parameters across their full range, while highlighting some important findings, concerning the overall atmospheric structure, chemical transition regimes, and their observables. Finally, we apply this library to the current transmission and emission spectra observations of WASP-121b, which shows H2O and tentative evidence for VO at the limb, and H2O emission feature indicative of inversion on the dayside, with very low energy redistribution, thereby demonstrating the applicability of library for planning and interpreting observations of transmission and emission spectrum.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
S.N. Yurchenko, T.M. Mellor, R.S. Freedman and J. Tennyson,
ExoMol molecular line lists XXXIX: Ro-vibrational molecular line list for CO2,
Astronomy and Astrophysics, 2020, Volume 496, Pages 5282-5291,
DOI: 10.1093/mnras/staa1874, https://doi.org/10.1093/mnras/staa1874.
Annotation
A new hot line list for the main isotopologue of CO2, 12C16O2 is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO2 in its ground electronic state, covering the wavenumber range 0–20 000 cm−1 (λ > 0.5 µm) with the upper and lower energy thresholds of 36 000 cm−1 and 16 000 cm−1, respectively. The ro-vibrational energies and wavefunctions are computed variationally using the accurate empirical potential energy surface Ames-2. The ro-vibrational transition probabilities in the form of Einstein coefficients are computed using an accurate ab initio dipole moment surface with variational program TROVE. A new implementation of TROVE which uses an exact nuclear-motion kinetic energy operator is employed. Comparisons with the existing hot line lists are presented. The line list should be useful for atmospheric retrievals of exoplanets and cool stars. The UCL-4000 line list is available from the CDS and ExoMol data bases.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
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.
Baylis-Aguirre, D. K., Creech-Eakman, M. J., Güth, T.,
Mid-IR spectra of the M-type Mira variable R Tri observed with the Spitzer IRS,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 493, Pages 807-814,
DOI: 10.1093/mnras/staa322, https://doi.org/10.1093/mnras/staa322.
Annotation
We present analysis of mid-infrared (IR) spectra of the oxygen-rich Mira variable R Tri. The data were taken with the Spitzer Infrared Spectrometer (IRS) as part of a study tracking how Mira variables’ regular pulsations affect circumstellar envelopes. We detected strong emission lines at 13.87, 16.18, and 17.6 μm, and one strong absorption feature at 14.98 μm. The emission features at 13.87 and 16.18 μm are excited vibrational bands of CO2, while the absorption feature is the fundamental ν2 band. The 17.6 μm emission feature has a completely different character than the molecular lines and we report its identification as Fe i fluorescence. We used a two-slab model with the radiative transfer code radex to model the CO2 Q-branch bandheads. Our results indicate a slab of gas with T∼600 K located at ∼3–4 R*. The cool temperature discrepancy with the radius provides observational evidence for the previously theoretical ‘refrigeration zone’.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
