Mattia Melosso, Ningjing Jiang, Jürgen Gauss, Cristina Puzzarini,
Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis,
The Journal of Chemical Physics, 2023, Volume 158, Article 174310,
DOI: 10.1063/5.0148810, https://doi.org/10.1063/5.0148810.
Annotation
Despite their chemical simplicity, the spectroscopic investigation of light hydrides, such as hydrogen sulfide, is challenging due to strong hyperfine interactions and/or anomalous centrifugal-distortion effects. Several hydrides have already been detected in the interstellar medium, and the list includes H2S and some of its isotopologues. Astronomical observation of isotopic species and, in particular, those bearing deuterium is important to gain insights into the evolutionary stage of astronomical objects and to shed light on interstellar chemistry. These observations require a very accurate knowledge of the rotational spectrum, which is so far limited for mono-deuterated hydrogen sulfide, HDS. To fill this gap, high-level quantum-chemical calculations and sub-Doppler measurements have been combined for the investigation of the hyperfine structure of the rotational spectrum in the millimeter- and submillimeter-wave region. In addition to the determination of accurate hyperfine parameters, these new measurements together with the available literature data allowed us to extend the centrifugal analysis using a Watson-type Hamiltonian and a Hamiltonian-independent approach based on the Measured Active Ro-Vibrational Energy Levels (MARVEL) procedure. The present study thus permits to model the rotational spectrum of HDS from the microwave to far-infrared region with great accuracy, thereby accounting for the effect of the electric and magnetic interactions due to the deuterium and hydrogen nuclei.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Andrea Pietropolli Charmet, Paolo Stoppa, Alessandra De Lorenzi, Mattia Melosso, Andrè Achilli, Luca Dore, Cristina Puzzarini, Elisabetta Canè, Filippo Tamassia,
Computational, rotational and ro-vibrational experimental investigation of monodeuterated chloromethane,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2023, Volume 305, Article 108624,
DOI: 10.1016/j.jqsrt.2023.108624, https://doi.org/10.1016/j.jqsrt.2023.108624.
Annotation
In the present work, a combined theoretical and spectroscopic characterization of the different isotopologues of mono-deuterated chloromethane, CH2DCl, has been carried out in order to provide reliable spectroscopic data to support and guide future studies. State-of-the-art ab initio calculations were performed to derive accurate predictions of equilibrium structure, rotational constants, and centrifugal distortion terms. The rotational spectra of the 13C species have been recorded for the first time in the 250–300 GHz frequency range and, for the two isotopologues 12CH2D35Cl and 12CH2D37Cl, the knowledge has been extended up to 520 GHz. The observed transitions have been analyzed with a Watson-type Hamiltonian and allowed the determination of several spectroscopic parameters, all in excellent agreement with our computed values. These new experimental and computed data, combined with the ones previously available in the literature, led to the determination of an accurate and complete semi-experimental (SE) equilibrium structure for chloromethane. The medium resolution (up to 0.1 cm−1) gas-phase infrared spectra of CH2DCl were investigated in the region 600–9000 cm−1. All the most important spectral features were assigned in terms of fundamental, overtone and combination bands, thus obtaining an accurate description of the vibrational structure. Several polyads involving different vibrational levels were identified and disentangled with the aid of our computed high-level hybrid force field.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
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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.
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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Yachmenev, A, Yang,G., Zak,E, Yurchenko, S.N., Küpper, J.,
The nuclear-spin-forbidden rovibrational transitions of water from first principles,
The Journal of Chemical Physics, 2022, Volume 156, Article 204307,
DOI: 10.1063/5.0090771, https://doi.org/10.1063/5.0090771.
Annotation
The water molecule occurs in two nuclear-spin isomers that differ by the value of the total nuclear spin of the hydrogen atoms, i.e., I = 0 for para-H2O and I = 1 for ortho-H2O. Spectroscopic transitions between rovibrational states of ortho and para water are extremely weak due to the tiny hyperfine nuclear-spin–rotation interaction of only ∼30 kHz and, so far, have not been observed. We report the first comprehensive theoretical investigation of the hyperfine effects and ortho–para transitions in H216
O due to nuclear-spin–rotation and spin–spin interactions. We also present the details of our newly developed general variational approach to the simulation of hyperfine effects in polyatomic molecules. Our results for water suggest that the strongest ortho–para transitions with room-temperature intensities on the order of 10−31 cm/molecule are about an order of magnitude larger than previously predicted values and should be detectable in the mid-infrared ν2 and near-infrared 2ν1 + ν2 and ν1 + ν2 + ν3 bands by current spectroscopy experiments.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Galanina T.A., Koroleva A.O., Simonova A.A., Campargue A., Tretyakov, M.Y.,
The water vapor self-continuum in the “terahertz gap” region (15–700 cm−1): Experiment versus MT_CKD-3.5 model,
Journal of Molecular Spectroscopy, 2022, Volume 389, Article 111691,
DOI: 10.1016/j.jms.2022.111691, https://doi.org/10.1016/j.jms.2022.111691.
Annotation
Recently reviewed results of studies on the water vapor related continuum in the range of “terahertz gap” are compared with the current version of the MT_CKD model (v.3.5) instead of version 3.2, which was outdated at the time of submission. The MT_CKD-3.5 model reproduces the available experimental data in the range of 3.5–700 cm−1 much better than its previous versions.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Odintsova T.A., Koroleva A.O., Simonova A.A., Campargue A., Tretyakov, M.Y.,
The atmospheric continuum in the “terahertz gap” region (15–700 cm−1): Review of experiments at SOLEIL synchrotron and modeling,
Journal of Molecular Spectroscopy, 2022, Volume 389, Article 111603,
DOI: 10.1016/j.jms.2022.111603, https://doi.org/10.1016/j.jms.2022.111603.
Annotation
The results of our recent water vapor related continuum studies in the range of the “terahertz gap” at the AILES beam line of the SOLEIL synchrotron using a Fourier transform spectrometer are reviewed and summarized. The continuum of pure water vapor and its mixture with N2, O2 and dry air were investigated in the 15–700 cm−1 range in conditions close to the atmospheric ones. Analysis of the frequency and temperature dependence of the self-continuum revealed a significant contribution of a stable water dimer to the observed absorption, which is not taken into account by the MT_CKD semi-empirical model of the continuum widely used for atmospheric applications. We propose a physically based approach to continuum modeling, which explicitly accounts for the contribution of dimers and far wings of monomer resonance lines. We applied the suggested approach for the water vapor self-continuum modeling in the H2O rotational band and supported it by comparing with the SOLEIL data. The frequency dependence of the relative contributions of far wings, stable and metastable dimers to the self-continuum is evaluated. Prospects for further developments of the atmospheric continuum modeling are considered.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
L. Anisman, K.L. Chubb, J. Elsey, A. Al-Refaie, Q. Changeat, S.N. Yurchenko, J. Tennyson and G. Tinetti,
Cross-sections for heavy atmospheres: H2O continuum,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 280, Article 108013,
DOI: 10.1016/j.jqsrt.2021.108013, https://doi.org/10.1016/j.jqsrt.2021.108013.
Annotation
Most of the exoplanets detected up to now transit in front of their host stars, allowing for the generation of transmission spectra; the study of exoplanet atmospheres relies heavily upon accurate analysis of these spectra. Recent discoveries mean that the study of atmospheric signals from low-mass, temperate worlds are becoming increasingly common. The observed transit depth in these planets is small and more difficult to analyze. Analysis of simulated transmission spectra for two small, temperate planets (GJ 1214 b and K2-18 b) is presented, giving evidence for significant differences in simulated transit depth when the water vapor continuum is accounted for when compared to models omitting it. These models use cross-sections from the CAVIAR lab experiment for the water self-continuum up to 10,0 0 0 cm−1 ; these cross-sections exhibit an inverse relationship with temperature, hence lower-temperature atmospheres are the most significantly impacted. Including the water continuum strongly affects transit depths, increasing values by up to 60 ppm, with the differences for both planets being detectable with the future space missions Ariel and JWST. It is imperative that models of exoplanet spectra move toward adaptive cross-sections, increasingly optimized for H2O-rich atmospheres. This necessitates including absorption contribution from the water vapor continuum into atmospheric simulations.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
L. Anisman, K.L. Chubb, Q. Changeat, B. Edwards, S.N. Yurchenko, J. Tennyson and G. Tinetti,
Cross-sections for heavy atmospheres: H2O self-broadening,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 283, Article 108146,
DOI: 10.1016/j.jqsrt.2022.108146, https://doi.org/10.1016/j.jqsrt.2022.108146.
Annotation
The discovery of super-Earth and mini-Neptune exoplanets means that atmospheric signals from lowmass, temperate exoplanets are being increasingly studied. The signal acquired as the planet transits its host star, known as the transit depth, is smaller for these planets and, as such, more difficult to analyze. The launch of the space telescopes James Webb (JWST) & Ariel will give rise to an explosion in the quality and quantity of spectroscopic data available for an unprecedented number of exoplanets in our galaxy. Accurately extracting the information content, thereby permitting atmospheric science, of such data-sets will require robust models and techniques. We present here the analysis of simulated transmission spectra for water-rich atmospheres, giving evidence for non-negligible differences in simulated transit depths when self-broadening of H2 O is correctly accounted for, compared with the currently typically accepted standard of using H2 and He-broadened cross-sections. Our case-study analysis is carried out on two super-Earths, focusing on water-based atmospheres, ranging from H2-rich to H2O-rich. The transit depth is considerably affected, increasing values by up to 60 ppm, which is shown to be detectable with JWST and Ariel. The differences are most pronounced for the lighter (i.e. μ ∼ 4) atmospheres. Our work illustrates that it is imperative that the field of exoplanet spectroscopy moves toward adapted cross-sections, increasingly optimized for high-μ atmospheres for studies of super-Earths and mini-Neptunes.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
M.Toureille, A.O.Koroleva, S.N.Mikhailenko, O.Pirali, A.Campargue,
Water vapor absorption spectroscopy and validation tests of databases in the far-infrared (50–720 cm-1). Part 1: Natural water,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 291, Article 108326,
DOI: 10.1016/j.jqsrt.2022.108326, https://doi.org/10.1016/j.jqsrt.2022.108326.
Annotation
The rotational spectrum of water vapor in natural isotopic abundance has been recorded by high resolution (≈ 0.001 cm-1) Fourier transform spectroscopy at the AILES beam line of the SOLEIL synchrotron. The room temperature absorption spectrum has been recorded between 50 and 720 cm-1 using five pressure values up to 7 mbar and an absorption pathlength of 151.75 m. Line parameters were retrieved for the five recorded spectra and then combined in a global list of 2867 water lines with line intensity ranging between a few 10–26 and 10–19 cm/molecule. 454 of the measured lines are newly observed by absorption spectroscopy. The spectral calibration based on a statistical matching with about 700 accurate reference line positions allows for line center determinations with an accuracy of 5 × 10–5 cm-1 for well isolated lines of intermediate intensity.
The large spectral coverage, the achieved position accuracy and sensitivity of the constructed line list make it valuable for validation tests of the current spectroscopic databases. Six water isotopologues (H218O, H216O, H217O, HD18O, HD16O, and HD17O) were found to contribute to the spectrum. The line position comparison to the recent HITRAN2020 spectroscopic database and to the W2020 line lists of H216O, H217O and H218O, [Furtenbacher et al. J. Phys. Chem. Ref. Data 49 (2020) 043103; https://doi.org/10.1063/5.0030680] shows an overall very good agreement. Nevertheless, a number of significant deviations are observed. Part of them has an amplitude largely exceeding the W2020 claimed error bars. On the basis of the experimental data at disposal for the main isotopologue (1310 transitions), the best agreement is achieved with the positions calculated using the effective Bending–Rotation Hamiltonian [Coudert et al. J Mol Spectrosc 2014;303:36–41. https://doi.org/10.1016/j.jms.2014.07.003].
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
I.E. Gordon, L.S. Rothman, R.J. Hargreaves, R. Hashemi, E.V. Karlovets, F.M. Skinner, E.K. Conway, C. Hill, R.V. Kochanov, Y. Tan, P. Wcisło, A .A . Finenko, K. Nelson, P.F. Bernath, M. Birk, V. Boudon, A. Campargue, K.V. Chance, A. Coustenis, B.J. Drouin, J.–M. Flaud, R.R. Gamache, J.T. Hodges, D. Jacquemart, E.J. Mlawer, A.V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G.C. Toon, H. Tran, V.G. Tyuterev, E.M. Adkins, A. Baker, A. Barbe, E. Canèw, A.G. Császár, A. Dudaryonok, O. Egorov, A.J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J.J. Harrison, J.–M. Hartmann, V.–M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia–Tchana, N.N. Lavrentieva, T.J. Lee, D.A. Long, A .A . Lukashevskaya, O.M. Lyulin, V.Yu. Makhnev, W. Matt, S.T. Massie, M. Melosso, S.N. Mikhailenko, D. Mondelain, H.S.P. Müller, O.V. Naumenko, A. Perrin, O.L. Polyansky, E. Raddaoui, P.L. Raston, Z.D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadiek, D.W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S.A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A .A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S.N. Yurchenko,
The HITRAN2020 molecular spectroscopic database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, Volume 277, Article 107949,
DOI: 10.1016/j.jqsrt.2021.107949, https://doi.org/10.1016/j.jqsrt.2021.107949.
Annotation
The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. This paper describes the contents of the 2020 quadrennial edition of HITRAN. The HITRAN2020 edition takes advantage of recent experimental and theoretical data that were meticulously validated, in particular, against laboratory and atmospheric spectra. The new edition replaces the previous HITRAN edition of 2016 (including its updates during the intervening years).
All five components of HITRAN have undergone major updates. In particular, the extent of the updates in the HITRAN2020 edition range from updating a few lines of specific molecules to complete replacements of the lists, and also the introduction of additional isotopologues and new (to HITRAN) molecules: SO, CH3F, GeH4, CS2, CH3I and NF3. Many new vibrational bands were added, extending the spectral cov-erage and completeness of the line lists. Also, the accuracy of the parameters for major atmospheric absorbers has been increased substantially, often featuring sub-percent uncertainties. Broadening param-eters associated with the ambient pressure of water vapor were introduced to HITRAN for the first time and are now available for several molecules.
The HITRAN2020 edition continues to take advantage of the relational structure and efficient interface available at www.hitran.org and the HITRAN Application Programming Interface (HAPI). The functionality of both tools has been extended for the new edition.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Foote, D. B., Cich, M. J., Hurlbut, W. C., Eismann, U., Heiniger, A. T., Haimberger, C.,
High-resolution, broadly-tunable mid-IR spectroscopy using a continuous wave optical parametric oscillator,
Optics Express, 2021, Volume 29, Pages 5295-5303,
DOI: 10.1364/OE.418287, https://doi.org/10.1364/OE.418287.
Annotation
We report on the design and automation of a mid-infrared, continuous wave, singly-resonant optical parametric oscillator. Hands-free controls and the implementation of a tuning algorithm allowed for hundreds of nanometers of continuous, effective-mode-hop-free tuning over the range of 2190-4000 nm. To demonstrate the applicability of this light source and algorithm to mid-IR spectroscopy, we performed a sample spectroscopy measurement in a C2H2 gas cell and compared the experimentally-measured absorption spectrum to HITRAN 2016 simulations. We found excellent agreement with simulation in both peak heights and peak centers; we also report a reduced uncertainty in peak centers compared to simulation.
OSA's all-electronic journal, Optics Express, reports on new developments in all fields of optical science and technology every two weeks. Optics Express is available at no cost to readers online at www.opticsexpress.org. It features short, rapid, peer-reviewed papers which are up-to-the-minute in a way that's only possible online. Optics Express incorporates the use of multimedia and color graphics into many of its articles. Articles are archived electronically and are permanently identified by page, issue, and volume number.
Founded in 1916, the Optical Society of America (OSA) was organized to increase and diffuse the knowledge of optics, pure and applied; to promote the common interests of investigators of optical problems, of designers and of users of optical apparatus of all kinds; and to encourage cooperation among them. The purposes of the Society are scientific, technical and educational.
The Optical Society of America brings together optics and photonics scientists, engineers, educators, and business leaders. OSA's membership totals 15,500 individuals from over 95 countries. Approximately 47% of the Society's members reside outside the United States.
M. Semenov, N. El-Kork, S.N. Yurchenko and J. Tennyson,
Rovibronic spectroscopy of PN from first principles,
Physical Chemistry Chemical Physics, 2021, Volume 9, Pages 62,
DOI: 10.1039/d1cp02537f.
Annotation
We report an ab initio study on the rovibronic spectroscopy of the closed-shell diatomic molecule phosphorous mononitride, PN. The study considers the nine lowest electronic states, X 1Σ+, A 1Π, C 1Σ, D 1Δ, E 1Σ, a 3Σ+, b 3Π, d 3Δ and e 3Σ using high level electronic structure theory and accurate nuclear motion calculations. The ab initio data cover 9 potential energy, 14 spin–orbit coupling, 7 electronic angular momentum coupling, 9 electric dipole moment and 8 transition dipole moment curves. The Duo nuclear motion program is used to solve the coupled nuclear motion Schrödinger equations for these nine electronic 31 14states and to simulate rovibronic absorption spectra of PN for different temperatures, which are compared to available spectroscopic studies. Lifetimes for all states are calculated and compared to previous results from the literature. The calculated lifetime of the A 1Π state shows good agreement with an experimental value from the literature, which is an important quality indicator for the ab initio A–X transition dipole moment.
PCCP publishes new, original research, covering the areas of physical chemistry, chemical physics and biophysical chemistry, and includes papers on:
biophysical chemistry, chemisorption and heterogeneous catalysis, clusters, colloid and interface science, computational chemistry and molecular dynamics, electrochemistry, energy transfer and relaxation processes, gas-phase kinetics and dynamics, laser-induced chemistry, liquids and solutions, materials science, molecular beam kinetics and spectroscopy, photochemistry and photophysics, physical chemistry of macromolecules and polymers, physisorption and chromatographic science, quantum chemistry and molecular structure, radiation chemistry, reactions in condensed phases, solid-state chemistry (microstructures and dynamics), spectroscopy of molecules and gas-phase complexes spectroscopy, statistical mechanics and quantum theory of the condensed phase, statistical mechanics of gaseous molecules and complexes, surface science, thermodynamics, zeolites and ion-exchange phenomena
The RSC is the largest organisation in Europe for advancing the chemical sciences. Supported by a worldwide network of members and an international publishing business, our activities span education, conferences, science policy and the promotion of chemistry to the public.
Chapovsky, P. L.,
Water ortho-para conversion by microwave background radiation in space,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 503, Pages 1773-1779,
DOI: 10.1093/mnras/stab407, https://doi.org/10.1093/mnras/stab407.
Annotation
A theoretical model of water ortho–para conversion induced by blackbody radiation in space is developed. The model is based on two main ingredients: the mixing of water ortho and para states by a hyperfine spin-rotation interaction in the molecule and the interruption of this mixing by surrounding blackbody radiation. The model predicts the lifetime of water spin isomers τ = 2.7 Myr for radiation with a temperature of 100 K and τ = 1.3 Gyr for microwave background radiation. The time dependence of the ortho-to-para ratio (OPR) of water molecules interacting with microwave background radiation is determined. The temperature dependence of the stationary OPR predicted by the model is found to be different from the usually accepted OPR for water spin isomers.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
G.C. Mellau, V.Yu. Makhnev, I.E. Gordon, N.F. Zobov, J. Tennyson and O.L. Polyansky,
An experimentally-accurate and complete room-temperature infrared HCN line-list for the HITRAN database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 270, Article 107666,
DOI: 10.1016/j.jqsrt.2021.107666, https://doi.org/10.1016/j.jqsrt.2021.107666.
Annotation
A hydrogen cyanide line list (MOMeNT-90) developed for the HITRAN spectroscopic database covering 0–7500 cm-1 range (λ>1330 ( nm) is presented. The line list is a combination of the variationally calculated line intensities with line centers obtained from experimentally derived energy levels. There are four features of this line list which distinguishes it from the previously calculated ones. First, the intensities are variationally calculated using a new, high-accuracy potential energy surface (PES) obtained via fitting the PES using experimental energy levels. Second, a new ab initio dipole moment surface was calculated at a high level of quantum chemical theory. Based on the wave functions calculated with the new PES and use of the new dipole moment surface, line intensities are reported which of similar accuracy to those obtained experimentally. Third, the calculated states are mapped to the existing complete set of experimental eigenenergies, resulting in an assigned and complete HCN line list down to the HITRAN intensity threshold of 10-34 cm/molecule. Fourth, extensive validation of the line list is provided through line-by-line comparisons of the results with measured HCN spectra which confirms the accuracy of the intensities used to construct the line list. The line list is augmented with parameters needed to calculate line widths for pressure-dependent simulations.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Jae-Gwang Kwon, Mun-Won Park, Tae-In Jeon,
Determination of the water vapor continuum absorption by THz pulse transmission using long-range multipass cell,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 272, Article 107811,
DOI: 10.1016/j.jqsrt.2021.107811, https://doi.org/10.1016/j.jqsrt.2021.107811.
Annotation
We measured terahertz (THz) pulses using a 18.6 m propagation distance multipass cell according to water vapor density (WVD) from 1.81 to 16.31 g/m3. The measured power attenuation was smaller than that obtained by the recommendation of the Radiocommunication Sector of the International Telecommunication Union (ITU-R) P. 676–12 (08/2019) database. To compensate for this difference, we proposed a modified pseudo-line (known as water vapor continuum absorption) with a center frequency of 2.740 THz, a line strength of 31,900 kHz/hPa, and an air-broadened half-width of 400 GHz/hPa. The calculated power attenuation by the modified ITU-R agreed well with the measurements of different WVDs. Particularly, we determined the water vapor self-continuum (CW) and foreign-continuum (CA) parameters of the water vapor continuum absorption by comparing the power attenuations, which were calculated from the modified ITU-R and high-resolution transmission (HITRAN) molecular absorption databases.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
The Rayleigh – Schrödinger perturbation series possesses the property that can be termed multiple convergence. This property is that using appropriate multivalued approximants it enables the energy levels of several states to be calculated from the coefficient of a series constructed for one state. This multiple convergence property has been previously demonstrated in a number of papers: for linear anharmonic oscillators (Sergeev and Goodson J. Phys. A: Math. Gen. 31 4301 (1998)), for one-dimensional periodic problem (Fernandez and Diaz 2001, Eur. Phys. J. D15 41), for electronic sates of diatomic molecules (Jordan Int. J. Quant. Chem. Symp. 9, 325 (1975); Goodson Mol. Phys. 110, 1681 (2012)) and for vibrational states of formaldehyde (Duchko and Bykov Phys. Scr. 94, 105403, (2019)). In this paper, we examine multiple convergence as applied to the vibrational states of the hydrogen sulphide which exhibits the strong local mode behaviour. We show that property of multiple convergence is connected with the polyad structure of the vibrational energy spectrum and the strength of anharmonic resonance coupling between the states.
Molecular Physics is a well-established international journal containing original research papers on chemical physics. The journal considers all aspects of the physics and biophysics of molecules, particularly the structure and dynamics of individual molecules and molecular assemblies. The journal also publishes papers on fundamental reaction kinetics and the structure and reactivity of molecules adsorbed on surfaces and at interfaces. Contributions are full papers, preliminary communications, research notes or review articles.
Building on two centuries' experience, Taylor & Francis has grown rapidly over the last two decades to become a leading international academic publisher. With offices in London, Brighton, Basingstoke and Abingdon in the UK, New York and Philadelphia in the USA and Singapore and Melbourne in the Pacific Rim, the Taylor & Francis Group publishes more than 1000 journals and around 1,800 new books each year, with a books backlist in excess of 20,000 specialist titles.
We are providers of quality information and knowledge that enable our customers to perform their jobs efficiently, continue their education, and help contribute to the advancement of their chosen markets. Our customers are researchers, students, academics and increasingly professionals.
Taylor & Francis Group is an Informa business (www.informa.com). Informa plc is the global information provider for the academic, professional and commercial markets.
C.A. Bowesman, Meiyin Shuai, S.N. Yurchenko and J. Tennyson,
A high resolution line list for AlO,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 508, Pages 3181-3193,
DOI: 10.1093/mnras/stab2525, https://doi.org/10.1093/mnras/stab2525.
Annotation
Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high-resolution spectroscopy should allow a strong detection but require high-accuracy laboratory data. A MARVEL (measured active rotational-vibrational energy levels) analysis is performed for the available spectroscopic data on 27Al16O: 22 473 validated transitions are used to determine 6485 distinct energy levels. These empirical energy levels are used to provide an improved, spectroscopically accurate version of the ExoMol ATP line list for 27 Al16O; at the same time, the accuracy of the line lists for the isotopically substituted species 26Al16O, 27Al17O, and 27Al18O is improved by correcting levels in line with the corrections used for 27Al16O. These line lists are available from the ExoMol data base at www.exomol.com.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
LoCurto, A. C., Welch, M. A., Sippel, T. R., Michael, J. B.,
High-speed visible supercontinuum laser absorption spectroscopy of metal oxides,
Optics Letters, 2021, Volume 46, Pages 3288-3291,
DOI: 10.1364/OL.428456, https://doi.org/10.1364/OL.428456.
Annotation
Supercontinuum laser absorption spectroscopy is applied to energetic material combustion fireball environments using the visible spectrum for temperature and column density measurements of key metal combustion intermediates TiO and AlO. Fireballs are produced by igniting metal/ammonium perchlorate powder beds on a thermal-jump apparatus. This work marks, to our knowledge, the first quantitative absorption measurement of TiO (𝐵 2Π𝑟−𝑋 2Δ𝑟, Δ𝑣=0) and demonstrates the feasibility of broadband visible metal-oxide absorption thermometry at rates up to 100 kHz. We also demonstrate the capability for single laser-shot absorption measurements. The mean AlO (𝐵 2Σ+−𝑋 2Σ+, Δ𝑣=0) temperature is 3010 K, whereas TiO has a mean temperature of 2095 K; both agree well with previous literature. Typical signal-to-noise ratios for the TiO and AlO absorption spectra are 22. The 100 kHz measurement rate reveals the time dynamics of titanium combustion—illustrating the potential for broadband multispecies monitoring in dynamic fireball environments.
Journal
Optics Letters [Opt.Letters], Optical Society of America.
Founded in 1916, the Optical Society of America (OSA) was organized to increase and diffuse the knowledge of optics, pure and applied; to promote the common interests of investigators of optical problems, of designers and of users of optical apparatus of all kinds; and to encourage cooperation among them. The purposes of the Society are scientific, technical and educational.
The Optical Society of America brings together optics and photonics scientists, engineers, educators, and business leaders. OSA's membership totals 15,500 individuals from over 95 countries. Approximately 47% of the Society's members reside outside the United States.
Sheppard, K. B., Welbanks, L., Mandell, A. M., Madhusudhan, N., Nikolov, N., Deming, D., Henry, G. W., Williamson, M. H., Sing, D. K., Lopez-Morales, M., Ih, J., Sanz-Forcada, J., Lavvas, P., Ballester, G. E., Evans, T. M., Munoz, A. G., dos Santos, L. A.,
The Hubble PanCET program: A metal-rich atmosphere for the inflated hot Jupiter HAT-P-41b,
The Astrophysical Journal, 2021, Volume 161, Pages 51,
DOI: 10.3847/1538-3881/abc8f4.
Annotation
We present a comprehensive analysis of the 0.3–5 μm transit spectrum for the inflated hot Jupiter HAT-P-41b. The planet was observed in transit with Hubble STIS and WFC3 as part of the Hubble Panchromatic Comparative Exoplanet Treasury (PanCET) program, and we combine those data with warm Spitzer transit observations. We extract transit depths from each of the data sets, presenting the STIS transit spectrum (0.29–0.93 μm) for the first time. We retrieve the transit spectrum both with a free-chemistry retrieval suite (AURA) and a complementary chemical equilibrium retrieval suite (PLATON) to constrain the atmospheric properties at the day–night terminator. Both methods provide an excellent fit to the observed spectrum. Both AURA and PLATON retrieve a metal-rich atmosphere for almost all model assumptions (most likely O/H ratio of log10Z/Zo=1.46-0.68+0.53 and log10Z/Zo=2.33-0.25+0.23, respectively); this is driven by a 4.9σ detection of H2O as well as evidence of gas absorption in the optical (>2.7σ detection) due to Na, AlO, and/or VO/TiO, though no individual species is strongly detected. Both retrievals determine the transit spectrum to be consistent with a clear atmosphere, with no evidence of haze or high-altitude clouds. Interior modeling constraints on the maximum atmospheric metallicity (log10Z/o<1.7) favor the AURA results. The inferred elemental oxygen abundance suggests that HAT-P-41b has one of the most metal-rich atmospheres of any hot Jupiters known to date. Overall, the inferred high metallicity and high inflation make HAT-P-41b an interesting test case for planet formation theories.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Yachmenev, A., Campargue, A., Yurchenko, S. N., Küpper, J., Tennyson, J.,
Electric quadrupole transitions in carbon dioxide,
The Journal of Chemical Physics, 2021, Volume 154, Article 211104,
DOI: 10.1063/5.0053279, https://doi.org/10.1063/5.0053279.
Annotation
Recent advances in high sensitivity spectroscopy have made it possible, in combination with accurate theoretical predictions, to observe, for the first time, very weak electric quadrupole transitions in a polar polyatomic molecule of water. Here, we present accurate theoretical predictions of the complete quadrupole rovibrational spectrum of a non-polar molecule CO2, important in atmospheric and astrophysical applications. Our predictions are validated by recent cavity enhanced absorption spectroscopy measurements and are used to assign few weak features in the recent ExoMars Atmospheric Chemistry Suite mid-infrared spectroscopic observations of the Martian atmosphere. Predicted quadrupole transitions appear in some of the mid-infrared CO2 and water vapor transparency regions, making them important for detection and characterization of the minor absorbers in water- and CO2 -rich environments, such as those present in the atmospheres of Earth, Venus, and Mars.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Wang, J., Hu, C. L., Liu, A. W., Sun, Y. R., Tan, Y., Hu, S.-M.,
Saturated absorption spectroscopy near 1.57 μm and revised rotational line list of 12C16O,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 270, Article 107717,
DOI: 10.1016/j.jqsrt.2021.107717, https://doi.org/10.1016/j.jqsrt.2021.107717.
Annotation
Molecular transitions provide natural frequency standards for spectroscopy, telecommunication, and astrophysics. The frequency accuracy is also crucial in various tests of fundamental physics. A comb-locked cavity ring-down spectrometer measured lamb dips of sixty-one 12C16O transitions around 1.57 μm in the second overtone band. The positions were determined with an accuracy of a few kHz. A new set of rotational spectroscopic parameters was derived with 30 ground state combination difference for the ground vibrational state with a standard deviation of 4.5 kHz. It results in a refinement of the ro-vibrational spectroscopic constants for the v=3 vibrational state. These parameters allow the pure rotational line lists of the and ν=0 ← 0 in ν=3 ←3 the 112 GHz – 3.89 THz regions.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Perevalov, V. I., Trokhimovskiy, A. Y., Lukashevskaya, A. A., Korablev, O. I., Fedorova, A., Montmessin, F.,
Magnetic dipole and electric quadrupole absorption in carbon dioxide,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 259, Article 107408,
DOI: 10.1016/j.jqsrt.2020.107408, https://doi.org/10.1016/j.jqsrt.2020.107408.
Annotation
Magnetic dipole and electric quadrupole absorption in carbon dioxide are addressed in details. The selection rules for both processes are presented. The equations for the line intensities are given. In the case of the quadrupole absorption the Herman-Wallis functions are derived. The results of the present paper were used in the analysis of the carbon dioxide absorption band at 3.3 µm in the atmosphere of Mars (Trokhimovskiy A, Perevalov V, Korablev O, Fedorova A, Olsen KS, Bertaux JL, Patrakeev A, Shakun A, Montmessin F, Lefèvre F, Lukashevskaya A. First observation of the magnetic dipole CO2 absorption band at 3.3 µm in the atmosphere of Mars by ExoMars Trace Gas Orbiter ACS instrument. A&A 639, A142 (2020)). The retrieved from the Martian atmosphere spectra vibrational transition magnetic dipole moment for the 01111–00001 (ν2+ν3) band of 12C16O2 M|Δl2|01111←00001=0.96μN (where μN is nuclear magneton) is one order of magnitude larger than the gyromagnetic ratio in the case of the rotation-induced magnetic dipole moment.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Kazakov, K. V., Vigasin, A. A.,
Vibrational magnetism and the strength of magnetic dipole transition within the electric dipole forbidden ν2 + ν3 absorption band of carbon dioxide,
Molecular Physics, 2021, Volume 119, Article e1934581/1-12,
DOI: 10.1080/00268976.2021.193458, https://doi.org/10.1080/00268976.2021.193458.
Annotation
The theory of vibrational magnetism in symmetric linear molecule is reviewed and extended taking an isolated CO2 molecule as example. The order of magnitude of the magnetic-dipole transition moment is evaluated for the nominally forbidden ν2+ν3 absorption band. Our consideration is inspired by a recent observation of an unconventional series of spectral lines obeying ΔJ=0,±1 selection rules in the Martian atmosphere near 3.3 μm [A. Trokhimovskiy, V. Perevalov, O. Korablev, A.A. Fedorova, K.S. Olsen, J.-L. Bertaux, A. Patrakeev, A. Shakun, F. Montmessin, F. Lefevre, and A. Lukashevskaya, Astron. Astrophys. 639, A142 (2020)] assigned to magnetic transitions within ν2+ν3 absorption band in 12C16O2. Here we adduce arguments that the assignment of these lines requires further examination. It is shown that the integrated intensity of ν2+ν3 band derived from either observation in the Martian atmosphere or in the laboratory controlled conditions exceeds notably the value which might be theoretically expected for the magnetic-dipole transition.
Molecular Physics is a well-established international journal containing original research papers on chemical physics. The journal considers all aspects of the physics and biophysics of molecules, particularly the structure and dynamics of individual molecules and molecular assemblies. The journal also publishes papers on fundamental reaction kinetics and the structure and reactivity of molecules adsorbed on surfaces and at interfaces. Contributions are full papers, preliminary communications, research notes or review articles.
Building on two centuries' experience, Taylor & Francis has grown rapidly over the last two decades to become a leading international academic publisher. With offices in London, Brighton, Basingstoke and Abingdon in the UK, New York and Philadelphia in the USA and Singapore and Melbourne in the Pacific Rim, the Taylor & Francis Group publishes more than 1000 journals and around 1,800 new books each year, with a books backlist in excess of 20,000 specialist titles.
We are providers of quality information and knowledge that enable our customers to perform their jobs efficiently, continue their education, and help contribute to the advancement of their chosen markets. Our customers are researchers, students, academics and increasingly professionals.
Taylor & Francis Group is an Informa business (www.informa.com). Informa plc is the global information provider for the academic, professional and commercial markets.
Du, Y., Tsankov, T. V., Luggenhölscher, D., Czarnetzki, U.,
Time evolution of CO2 ro-vibrational excitation in a nanosecond discharge measured with laser absorption spectroscopy,
Journal of Physics D: Applied Physics, 2021, Volume 54, Article 365201,
DOI: 10.1088/1361-6463/ac03e7.
Annotation
O2 dissociation stimulated by vibrational excitation in non-equilibrium discharges has drawn lots of attention. Nanosecond (ns) discharges are known for their highly non-equilibrium conditions. It is therefore of interest to investigate the CO2 excitation in such discharges. In this paper, we demonstrate the ability for monitoring the time evolution of CO2 ro-vibrational excitation with a well-selected wavelength window around 2289.0 cm−1 and a single continuous-wave quantum cascade laser with both high accuracy and temporal resolution. The rotational and vibrational temperatures for both the symmetric and the asymmetric modes of CO2 in the afterglow of CO2 + He ns-discharge were measured with a temporal resolution of 1.5 μs. The non-thermal feature and the preferential excitation of the asymmetric stretch mode of CO2 were experimentally observed, with a peak temperature of Tv3, max = 966 ± 1.5 K, Tv1,2, max = 438.4 ± 1.2 K and Trot = 334.6 ± 0.6 K reached at 3 μs after the nanosecond pulse. In the following relaxation process, an exponential decay with a time constant of 69 μs was observed for the asymmetric stretch (001) state, consistent with the dominant deexcitation mechanism due to VT transfer with He and deexcitation on the wall. Furthermore, a synchronous oscillation of the gas temperature and the total pressure was also observed and can be explained by a two-line thermometry and an adiabatic process. The period of the oscillation and its dependence on the gas components is consistent with a standing acoustic wave excited by the ns-discharg
A major international journal reporting significant new results in all aspects of applied physics research. We welcome experimental, computational (including simulation and modelling) and theoretical studies of applied physics, and also studies in physics-related areas of biomedical and life sciences. Research papers are welcomed in the following areas:
Applied Magnetism and Applied Magnetic Materials including;
preparation, properties and applications of bulk hard and soft magnetic materials
preparation, properties and applications of magnetic thin films and multilayers
magnetic phenomena with applications
applications of magnetic oxides
magnetocaloric effect: materials and devices
nanomagnetism
spin electronic materials and devices
magnetic recording materials and devices
magnetic sensors and transducers
computational micro-magnetism, simulation and modelling
biomagnetism: nanoparticles, separation, sensors and imaging
Photonics and Semiconductor Device Physics including;
wide and narrow bandgap semiconductor properties and applications
high speed and high frequency electronic devices
photonic bandgap structures and metamaterials
silicon photonics, devices and applications
quantum structures – physics and applications
micro- and nanostructured materials, devices and applications
molecular electronics
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terahertz science and technology
negative index materials
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displays
organic semiconductor LEDs
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imaging and detector technology, photoreceivers
Plasmas and Plasma-Surface Interactions including;
low-pressure glow discharges and vacuum arcs
high-pressure non-equilibrium and thermal plasmas
non-ideal plasmas
electron, ion, and neutral particle beams
homogeneous and heterogeneous plasma chemistry
waves, instabilities, and streamers
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fundamental data for modelling and diagnostics
applications to:
materials processing
generation of coherent and incoherent radiation
biological and environmental systems
other systems
Applied Surfaces and Interfaces including;
surface and interface growth techniques
formation of nanostructures, including semiconductors, metals and organic materials
nanoscale mechanical properties of interfaces and residual stresses
surface and interface modification and control by:
ion implementation
thermal processes
chemical processes
other processes
tribology
characterization and studies of surfaces and interfaces:
linear and nonlinear optical probes
electron probes
ultraviolet and x-ray probes
scanning probes: STM, AFM, SNOM etc.
other surface-sensitive probes
properties of solid-liquid interfaces
properties of biological interfaces
atomic-scale simulation and modelling
surface and interface theory related to applications
Structure and Properties of Matter including;
mechanical, thermal, acoustic and ultrasonic properties of condensed matter
structure, morphology and growth of solids
properties and defect structures of thin films
physics of particulate matter
biological matter
dielectric phenomena
electrical insulation
metamaterials
Research papers. Reports of original research work; not normally more than 8500 words (10 journal pages).
Fast Track Communications. Short, timely articles of high impact and high quality, with a strict page limit of 3500 words (4 journal pages).
Topical reviews. Timely review articles on an emerging field commissioned by the Editorial Board.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
Guo, R., Teng, J., Dong, H., Zhang, T., Li, D., Wang, D.,
Line parameters of the P-branch of (30012) ← (00001) 12C16O2 band measured by comb-assisted, Pound-Drever-Hall locked cavity ring-down spectrometer,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 264, Article 107555,
DOI: 10.1016/j.jqsrt.2021.107555, https://doi.org/10.1016/j.jqsrt.2021.107555.
Annotation
This article presents an accurate measurement of line parameters for the P-branch of (30012)←(00001) 12C16O2 band with rotational quantum number extending to -72. The spectrometer has a temperature stability of below 0.5 mK at 296 K and a cavity leakage of 0.068 mTorr/hour. An optical frequency comb is employed to measure the absolute transition frequencies. The measured data are processed using multi-spectrum fitting method with different line-shape models to retrieve line positions, intensities, and other line-shape parameters. The correlation between Dicke narrowing and speed-dependent broadening is studied. The measured parameters are compared to a series of spectroscopic databases and previously published results.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Fleurbaey, H., Grilli, R., Mondelain, D., Kassi, S., Yachmenev, A., Yurchenko, S. N., Campargue, A.,
Electric-quadrupole and magnetic-dipole contributions to the ν2 + ν3 band of carbon dioxide near 3.3 μm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 266, Article 107558,
DOI: 10.1016/j.jqsrt.2021.107558, https://doi.org/10.1016/j.jqsrt.2021.107558.
Annotation
The recent detections of electric-quadrupole (E2) transitions in water vapor and magnetic-dipole (M1) transitions in carbon dioxide have opened a new field in molecular spectroscopy. While in their present status, the spectroscopic databases provide only electric-dipole (E1) transitions for polyatomic molecules (H2O, CO2, N2O, CH4, O3…), the possible impact of weak E2 and M1 bands to the modeling of the Earth and planetary atmospheres has to be addressed. This is especially important in the case of carbon dioxide for which E2 and M1 bands may be located in spectral windows of weak E1 absorption. In the present work, a high sensitivity absorption spectrum of CO2 is recorded by Optical-Feedback-Cavity Enhanced Absorption Spectroscopy (OFCEAS) in the 3.3 µm transparency window of carbon dioxide. The studied spectral interval corresponds to the region where M1 transitions of the ν2+ν3 band of carbon dioxide were recently identified in the spectrum of the Martian atmosphere. Here, both M1 and E2 transitions of the ν2+ν3 band are detected by OFCEAS. Using recent ab initio calculations of the E2 spectrum of 12C16O2, intensity measurements of five M1 lines and three E2 lines allow us to disentangle the M1 and E2 contributions. Indeed, E2 intensity values (on the order of a few 10–29 cm/molecule) are found in reasonable agreement with ab initio calculations while the intensity of the M1 lines (including an E2 contribution) agree very well with recent very long path measurements by Fourier Transform spectroscopy. We thus conclude that both E2 and M1 transitions should be systematically incorporated in the CO2 line list provided by spectroscopic databases.
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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
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As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
A. Owens, J. Tennyson and S.N. Yurchenko,
ExoMol line lists -- XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH,
Monthly Notices of the Royal Astronomical Society, 2021, Volume 502, Pages 1128-1135,
DOI: 10.1093/mnras/staa4041.
Annotation
Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles methodologies, comprehensive molecular line lists for KOH and NaOH that are applicable for temperatures up to T = 3500 K are presented. The KOH OYT4 line list covers the 0–6000 cm−1 (wavelengths λ > 1.67 μm) range and comprises 38 billion transitions between 7.3 million energy levels with rotational excitation up to J = 255. The NaOH OYT5 line list covers the 0–9000 cm−1 (wavelengths λ > 1.11 μm) range and contains almost 50 billion lines involving 7.9 million molecular states with rotational excitation up to J = 206. The OYT4 and OYT5 line lists are available from the ExoMol database at www.exomol.com and should greatly aid the study of hot rocky exoplanets.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
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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.
Aleksandra O.Koroleva, Tatyana A.Odintsova, Mikhail Yu.Tretyakov, Olivier Pirali, Alain Campargue,
The foreign-continuum absorption of water vapour in the far-infrared (50–500 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 261, Article 107486,
DOI: 10.1016/j.jqsrt.2020.107486, https://doi.org/10.1016/j.jqsrt.2020.107486.
Annotation
We investigated the continuum absorption of water vapour diluted in nitrogen, oxygen and air in the range of the pure rotational band of the water molecule (50-500 cm−1). Spectra recordings were performed at room temperature with a Fourier transform spectrometer associated to a 151-m multipass gas cell located at the AILES beamline of SOLEIL synchrotron facility. The study includes the first laboratory measurements in the wide 90-330 cm−1 interval. Tests of the baseline stability, crucial for the continuum determination, are reported together with the expected pressure dependences of the continuum absorption, measured over different pressure ramps. Retrieved foreign-continuum cross-sections are found in good agreement with literature values available in the lower and upper parts of the studied frequency range. The reported results validate the MT_CKD foreign-continuum empirical model, widely used in atmospheric applications, even if some overestimation of the MT_CKD values is noted in the centre of the band where experimental data were absent.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
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Alain Campargue, Samir Kassi, Andrey Yachmenev, Aleksandra A. Kyuberis, Jochen Küpper, and Sergei N. Yurchenko,
Observation of electric-quadrupole infrared transitions in water vapor,
Physical Review Research, 2020, Volume 2, Article 023091,
DOI: 10.1103/PhysRevResearch.2.023091, https://doi.org/10.1103/PhysRevResearch.2.023091.
Annotation
Molecular absorption of infrared radiation is generally due to rovibrational electric-dipole transitions. Electric-quadrupole transitions may still occur, but they are typically a million times weaker than electric-dipole transitions, rendering their observation extremely challenging. In polyatomic or polar diatomic molecules, rovibrational quadrupole transitions have never been observed. Here, we report the direct detection of quadrupole transitions in water vapor. The detected quadrupole lines have intensity largely above the standard dipole intensity cutoff of spectroscopic databases and thus are important for accurate atmospheric and astronomical remote sensing.
Journal
Physical Review Research [Phys. Rev. Research], American Physical Society.
The American Physical Society (APS) is a nonprofit membership organization working to advance and diffuse the knowledge of physics through its outstanding research journals, scientific meetings, and education, outreach, advocacy, and international activities. APS represents more than 50,000 members, including physicists in academia, national laboratories, and industry in the United States and throughout the world.
Jacquemart, D., Soulard, P., Lyulin, O. M.,
Recommended acetylene 12C2H2 line list in 13.6 μm spectral region: New measurements and global modeling,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 256, Article 10720,
DOI: 10.1016/j.jqsrt.2020.107200, https://doi.org/10.1016/j.jqsrt.2020.107200.
Annotation
Following a previous work on recommended 12C2H2 line list for the 13 − 248 cm–1 and 390 − 634 cm–1 spectral regions, the present work is dedicated on new measurements between 638 and 820 cm–1. Line intensities have been measured for 18 bands: only four of them were previously reported. The measurements allowed validating predictions based on the global modeling of the line positions and intensities performed within the framework of the method of effective operators. Using the present new measurements as well as previous measurements from literature, new fittings of the line intensities for the ∆P = 1 series of transitions have been performed. A complete calculated line list of 200 bands belonging of the ∆P = 1 series of transitions is propose
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Lyulin, O., Vasilchenko, S., Mondelain, D., Kassi, S., Campargue, A.,
The acetylene spectrum in the 1.45 μm window (6627–7065 cm–1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 253, Article 107057,
DOI: 10.1016/j.jqsrt.2020.107057, https://doi.org/10.1016/j.jqsrt.2020.107057.
Annotation
The high-resolution absorption spectrum of acetylene has been recorded at room temperature by high sensitivity cavity ring down spectroscopy (CRDS) in the 6627–7065 cm–1 region. The studied spectral range corresponds to a spectral interval of very weak absorption (an acetylene transparency window). The positions and intensities of more than 6500 lines are determined in the considered interval where previous intensity information was mostly missing. On the basis of previous studies and on effective Hamiltonian predictions, 3062 12C2H2, 462 12C13CH2 and 104 12C2HD absorption lines belonging to a total of 123 vibrational bands are assigned. For comparison, the HITRAN2016 database provides line parameters of only ten 12C2H2 bands in the same region. Spectroscopic parameters of 113 upper vibrational levels were derived from standard band-by-band fits of the line positions (typical rms values of the (obs.-calc.) deviations are better than 0.003 cm–1). Many bands are found to be affected by perturbations. The vibrational transition dipole moment squared and Herman-Wallis coefficients of 47 bands were derived from a fit of the measured intensity values. In order to generate a recommended line list in the region, the derived spectroscopic parameters and Herman-Wallis coefficients were used to compute the line parameters for these 47 bands while experimental position and intensity values were kept for the other bands. Overall, the obtained recommended list including a total of 5260 transitions will help to fill a spectral gap around 1.47 µm where very scarce spectroscopic information is provided in the current spectroscopic databases. When compared to the HITRAN list in the region, some important deviations concerning both line positions and line intensities are evidenced as a result of inaccurate high J extrapolations.
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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.
Zhao, G., Bailey, D. M., Fleisher, A. J., Hodges, J. T., Lehmann, K. K.,
Doppler-free two-photon cavity ring-down spectroscopy of a nitrous oxide (N2O) vibrational overtone transition,
Physical Review, A, 2020, Volume 101, Article 062509,
DOI: 10.1103/PhysRevA.101.062509, https://doi.org/10.1103/PhysRevA.101.062509.
Annotation
We report Doppler-free two-photon absorption of N2O at λ=4.53μm, measured by cavity ring-down spectroscopy. High power was achieved by optical self-locking of a quantum cascade laser to a linear resonator of finesse F=22730, and accurate laser detuning over a 400-MHz range was measured relative to an optical frequency comb. At a sample pressure of p=0.13kPa, we report a large two-photon cross section per molecule of σ(2)13=8.0×10−41cm4s for the Q(18) rovibrational transition at a resonant frequency of ν0=66179400.8MHz.
Journal
Physical Review, A [Phys. Rev. A], The American Physical Society,
ISSN: 1050-2947, http://pra.aps.org/.
"In the firm belief that an understanding of the nature of the physical universe will be of benefit to all humanity, the Society shall have as its objective the advancement and diffusion of the knowledge of physics."
The divisions, topical groups, forums, and sections play a vital role in the American Physical Society. Units aid the Society in fulfilling its mission to “advance and diffuse the knowledge of physics.” As part of a Society committed to member participation, the units provide opportunities for members to interact with colleagues with similar interests and to keep abreast of new developments in their specialized fields.
Odintsova, T. A., Fasci, E., Gravina, S., Gianfrani, L., Castrillo, A.,
Optical feedback laser absorption spectroscopy of N2O at 2 μm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 254, Article 107190,
DOI: 10.1016/j.jqsrt.2020.107190, https://doi.org/10.1016/j.jqsrt.2020.107190.
Annotation
We present high-accuracy measurements of the spectroscopic parameters of eight nitrous oxide transitions, mainly belonging to the P branch of the 3ν1+2ν2 vibrational band, in the spectral region around 4982 cm-1. We acquired absorption spectra in pure N2O samples, at room-temperature, by means of a diode laser based spectrometer in which the laser emission width was effectively narrowed by exploiting the optical feedback from a V-shaped high-finesse cavity. The spectrometer was assisted by a self-referenced optical frequency comb synthesizer for frequency calibration purposes. Light absorption from N2O molecules occurred inside a multiple reflections cell, which was placed on the transmission from the cavity. The successful application of a global fitting approach to a manifold of spectra, involving the symmetric uncorrelated version of quadratic speed-dependent hard collision profile, allowed us to determine line intensities with an overall relative uncertainty of 0.38%. We found a satisfactory agreement with data provided by the HITRAN and NOSD-1000 databases. Self-broadening coefficients, speed dependence components of the collisional line broadening, and Dicke narrowing parameters were also determined.
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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.
Sheng Zhouab, Wenbin Yang, Chengxing Liu, Lei Zhang, Benli Yu, Jingsong Li,
CO2-broadening coefficients for the NO2 transitions at 6.2 µm measured by mid-infrared absorption spectroscopy,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106754,
DOI: 10.1016/j.jqsrt.2019.106754.
Annotation
A continuous-wave (CW) quantum cascade laser (QCL)-based spectroscopic sensor is demonstrated to investigate the high-resolution spectra of 35 spectral lines of NO2 ranging from 1630.2 cm−1 to 1632.5 cm−1. The air-broadened half widths of two NO2 lines are compared with the HITRAN database to assess the performance of the system. The absorption spectra of the NO2 and CO2 mixtures at pressures of 10–90 mbar are measured to obtain the CO2-broadening coefficients. To the best of our knowledge, no measured CO2-broadening coefficients for the NO2 transitions in this region have been published previously. For signal processing of unresolved lines, a self-established spectral analysis algorithm integrated with the continuous wavelet transform is developed to calculate the second derivative for determining the number and position of individual peaks. The measurement results are useful for the design of a spectroscopic sensor for monitoring carbonated beverages production, tobacco puffing treatment, and food preservation.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
S.N.Mikhailenko, S.Béguier, T.A.Odintsova, M.Yu.Tretyakov, O.Piralid, A.Campargue,
The far-infrared spectrum of 18O enriched water vapour (40-700 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 253, Article 107105,
DOI: 10.1016/j.jqsrt.2020.107105, https://doi.org/10.1016/j.jqsrt.2020.107105.
Annotation
The rotational spectrum of water vapour highly enriched in 18O has been studied by high resolution (≈ 0.001 cm−1) Fourier transform spectroscopy at the AILES beam line of the SOLEIL synchrotron. The room temperature absorption spectrum has been recorded between 40 and 700 cm−1. The 18O enrichment of the sample was about 97% while the gas pressure and the absorption pathlength were set to 0.97 mbar and 151.75 m, respectively. The spectrum contains more than 4800 rotational transitions from seven water isotopologues (H218O, H216O, H217O, HD18O, HD16O, HD17O, D218O). The assignments were performed using known experimental energy levels as well as calculated line lists based on the results of Schwenke and Partridge. The amount and accuracy of the reported line positions represent an important extension compared to previous works. Overall, lines of about 2570 transitions are observed for the first time and 35, 41, 50, and 16 new energy levels are determined for H218O, H217O, HD18O, and HD17O, respectively. The set of derived energy levels shows a number of important differences from those recommended by an IUPAC-task group. Compared to the HITRAN2016 database, numerous deviations of line positions (up to 0.15 cm−1) are found for the H217O, H218O, HD17O, and HD18O species. Incomplete and wrong HITRAN's assignments of more than 90 transitions for H218O, H217O and HD18O are identified. Overall, the measured line positions will allow to significantly refine and complete the sets of empirical energy levels of H218O, H217O, HD18O and HD17O in the ground vibrational state.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Bai, X., Steimle, T. S.,
The stark effect, Zeeman effect, and transition dipole moments for the B 2Σ+ − X 2Σ+ band of aluminum monoxide, AlO,
The Astrophysical Journal, 2020, Volume 889, Pages 147,
DOI: 10.3847/1538-4357/ab6327.
Annotation
The experimentally measured radiative lifetimes and branching ratios were combined to determine the transition dipole moments for the B2Σ+(v = 0–3) → X2Σ+(v = 0–6) bands of aluminum monoxide, AlO, and compared with theoretical predictions. The B2Σ+–X2Σ+ (0, 1) band of a molecular beam sample of AlO was recorded at high spectral resolution both field-free and in the presence of static electric and magnetic fields. The 27Al(I = 5/2) hyperfine interaction in the B2Σ+(v = 0) state was analyzed. The observed Stark shifts were analyzed to produce permanent electric dipole moments of 1.94(8) D and 4.45(3) D for the B2Σ+(v = 0) and X2Σ+(v = 1) states, respectively. It is demonstrated that the observed Zeeman spectra can be simulated using an effective Hamiltonian with the associated expected g-factors for both the X2Σ+(v = 1) and B2Σ+(v = 0) states.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
We have conducted a re-analysis of publicly available Hubble Space Telescope Wide Field Camera 3 (HST WFC3) transmission data for the hot-Jupiter exoplanet WASP-43b, using the Bayesian retrieval package Tau-REx. We report evidence of AlO in transmission to a high level of statistical significance (>5σ in comparison to a flat model, and 3.4σ in comparison to a model with H2O only). We find no evidence of the presence of CO, CO2, or CH4 based on the available HST WFC3 data or on Spitzer IRAC data. We demonstrate that AlO is the molecule that fits the data to the highest level of confidence out of all molecules for which high-temperature opacity data currently exists in the infrared region covered by the HST WFC3 instrument, and that the subsequent inclusion of Spitzer IRAC data points in our retrieval further supports the presence of AlO. H2O is the only other molecule we find to be statistically significant in this region. AlO is not expected from the equilibrium chemistry at the temperatures and pressures of the atmospheric layer that is being probed by the observed data. Its presence therefore implies direct evidence of some disequilibrium processes with links to atmospheric dynamics. Implications for future study using instruments such as the James Webb Space Telescope are discussed, along with future opacity needs. Comparisons are made with previous studies into WASP-43b.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
Colon, K. D., Kreidberg, L., Welbanks, L., Line, M.R., Madhusudhan, N., Beatty, T., Tamburo, P., Stevenson, K. B., Mandell, A., Rodriguez, J. E., Barclay, T., Lopez, E. D., Stassun, K. G., Angerhausen, D., Fortney, J. J., James, D. J., Pepper, J., Ahlers, J.P., Plavchan, P., Awiphan, S., Kotnik, C., McLeod, K.K., Murawski, G., Chotani, H., LeBrun, D., Matzko, W., Rea, D., Vidaurri, M., Webster, S., Williams, J.K., Cox, L.S., Tan, N., Gilbert, E.A.,
An unusual transmission spectrum for the sub-Saturn KELT-11b suggestive of a subsolar water abundance,
The Astrophysical Journal, 2020, Volume 160, Pages 280,
DOI: 10.3847/1538-3881/abc1e9.
Annotation
We present an optical-to-infrared transmission spectrum of the inflated sub-Saturn KELT-11b measured with the Transiting Exoplanet Survey Satellite (TESS), the Hubble Space Telescope (HST) Wide Field Camera 3 G141 spectroscopic grism, and the Spitzer Space Telescope (Spitzer) at 3.6 μm, in addition to a Spitzer 4.5 μm secondary eclipse. The precise HST transmission spectrum notably reveals a low-amplitude water feature with an unusual shape. Based on free-retrieval analyses with varying molecular abundances, we find strong evidence for water absorption. Depending on model assumptions, we also find tentative evidence for other absorbers (HCN, TiO, and AlO). The retrieved water abundance is generally ≲0.1× solar (0.001–0.7× solar over a range of model assumptions), several orders of magnitude lower than expected from planet formation models based on the solar system metallicity trend. We also consider chemical-equilibrium and self-consistent 1D radiative-convective equilibrium model fits and find that they, too, prefer low metallicities ([M/H] ≲ −2, consistent with the free-retrieval results). However, all of the retrievals should be interpreted with some caution because they either require additional absorbers that are far out of chemical equilibrium to explain the shape of the spectrum or are simply poor fits to the data. Finally, we find that the Spitzer secondary eclipse is indicative of full heat redistribution from KELT-11b's dayside to nightside, assuming a clear dayside. These potentially unusual results for KELT-11b's composition are suggestive of new challenges on the horizon for atmosphere and formation models in the face of increasingly precise measurements of exoplanet spectra.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Danilovich, T., Gottlieb, C.A., Decin, L., Richards, A.M.S., Lee K.L.K., Kaminski, T., Patel, N.A., Young, K.H., Menten, K.M.,
Rotational spectra of vibrationally excited AlO and TiO in oxygen-rich stars,
The Astrophysical Journal, 2020, Volume 904, Pages 110,
DOI: 10.3847/1538-4357/abc079.
Annotation
Rotational transitions in vibrationally excited AlO and TiO—two possible precursors of dust—were observed in the 300 GHz range (1 mm wavelength) toward the oxygen-rich asymptotic giant branch (AGB) stars R Dor and IK Tau with ALMA, and vibrationally excited AlO was observed toward the red supergiant VY CMa with the SMA. The J = 11 → 10 transition of TiO in the v = 1 and 2 levels and the N = 9 → 8 transition in the v = 2 level of AlO were identified toward R Dor, the J = 11 → 10 line of TiO was identified in the v = 1 level toward IK Tau, and two transitions in the v = 1 and 2 levels of AlO were identified toward VY CMa. The newly derived high vibrational temperature of TiO and AlO in R Dor of 1800 ± 200 K and prior measurements of the angular extent confirm that the majority of the emission is from a region within ≲2R⋆ of the central star. A full radiative transfer analysis of AlO in R Dor yielded a fractional abundance of ∼3% of the solar abundance of Al. From a similar analysis of TiO a fractional abundance of ∼78% of the solar abundance of Ti was found. The observations provide indirect evidence that TiO is present in a rotating disk close to the star. Further observations in the ground and excited vibrational levels are needed to determine whether AlO, TiO, and TiO2 are seeds of the Al2O3 dust in R Dor, and perhaps in the gravitationally bound dust shells in other AGB stars with low mass-loss rates.
Journal
The Astrophysical Journal [Astrophysical Journal], The American Astronomical Society,
ISSN: 0004-637X, 0067-0049(Suppl), http://www.journals.uchicago.edu/ApJ/.
Begun in 1895 by George E. Hale and James E. Keeler, The Astrophysical Journal is the foremost research journal in the world devoted to recent developments, discoveries, and theories in astronomy and astrophysics. Many of the classic discoveries of the twentieth century have first been reported in the Journal, which has also presented much of the important recent work on quasars, pulsars, neutron stars, black holes, solar and stellar magnetic fields, X-rays, and interstellar matter. In addition, videos that complement specific issues are periodically available.
The Astrophysical Journal Supplement Series has been published since 1953 in conjunction with The Astrophysical Journal. Designed to bring substantial, extensive support to the material found in the Journal, the Supplement Series contains many of the most frequently cited papers in astronomical literature.
The American Astronomical Society (AAS), established 1899, is the major organization of professional astronomers in North America. The membership (~7,700) also includes physicists, mathematicians, geologists, engineers and others whose research interests lie within the broad spectrum of subjects now comprising contemporary astronomy. The mission of the American Astronomical Society is to enhance and share humanity's scientific understanding of the Universe. (1) The Society, through its publications, disseminates and archives the results of astronomical research. (2) The Society facilitates and strengthens the interactions among members through professional meetings and other means. (3) The Society represents the goals of its community of members to the nation and the world. (4) The Society, through its members, trains, mentors and supports the next generation of astronomers. (5) The Society assists its members to develop their skills in the fields of education and public outreach at all levels.
Lewis, N.K., Wakeford, H.R., MacDonald, R.J., Goyal, J. M., Sing, D. K., Barstow, J., Powell, D., Kataria, T., Mishra, I., Marley, M. S., Batalha, N. E., Moses, J.I., Gao, P., Wilson, T.J., Chubb, K. L., Mikal-Evans, T., Nikolov, N., Pirzkal, N., Spake, J.J., Stevenson, K.B., Valenti, J., Zhang, X.,
Into the UV: The atmosphere of the hot Jupiter HAT-P-41b revealed,
The Astrophysical Journal Letters, 2020, Volume 902, Pages L19,
DOI: 10.3847/2041-8213/abb77f.
Annotation
For solar system objects, ultraviolet spectroscopy has been critical in identifying sources of stratospheric heating and measuring the abundances of a variety of hydrocarbon and sulfur-bearing species, produced via photochemical mechanisms, as well as oxygen and ozone. To date, fewer than 20 exoplanets have been probed in this critical wavelength range (0.2–0.4 μm). Here we use data from Hubble's newly implemented WFC3 UVIS G280 grism to probe the atmosphere of the hot Jupiter HAT-P-41b in the ultraviolet through optical in combination with observations at infrared wavelengths. We analyze and interpret HAT-P-41b's 0.2–5.0 μm transmission spectrum using a broad range of methodologies including multiple treatments of data systematics as well as comparisons with atmospheric forward, cloud microphysical, and multiple atmospheric retrieval models. Although some analysis and interpretation methods favor the presence of clouds or potentially a combination of Na, VO, AlO, and CrH to explain the ultraviolet through optical portions of HAT-P-41b's transmission spectrum, we find that the presence of a significant H− opacity provides the most robust explanation. We obtain a constraint for the abundance of H−, $mathrm{log}({{rm{H}}}^{-})=-8.65pm 0.62$, in HAT-P-41b's atmosphere, which is several orders of magnitude larger than predictions from equilibrium chemistry for a ∼1700–1950 K hot Jupiter. We show that a combination of photochemical and collisional processes on hot hydrogen-dominated exoplanets can readily supply the necessary amount of H− and suggest that such processes are at work in HAT-P-41b and the atmospheres of many other hot Jupiters.
Journal
The Astrophysical Journal Letters [The Astrophysical Journal Letters], Institute of Physics Publishing,
ISSN: 2041-8205.
The Astrophysical Journal Letters is a peer-reviewed express scientific journal that allows astrophysicists to rapidly publish short notices of significant original research. The American Astronomical Society has chosen IOP Publishing to publish The Astrophysical Journal.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
The photodissociation dynamics of AlO at 193 nm is studied using time-sliced ion velocity mapping. Two dissociation channels are found through the speed and angular distributions of aluminum ions: one is one-photon dissociation of the neutral AlO to generate Al(2Pu)+O(3Pg), and the other is two-photon ionization and then dissociation of AlO+ to generate Al+(1Sg)+O(3Pg). Each dissociation channel includes the contribution of AlO in the vibrational states v=0-2. The anisotropy parameter of the neutral dissociation channel is more dependent on the vibration state of AlO than the ion dissociation channel.
Journal
Chinese Journal of Chemical Physics [CHINESE JOURNAL OF CHEMICAL PHYSICS].
Terraz, L., Silva, T., Morillo-Candas, A., Guaitella, O., Tejero-del-Caz, A., Alves, L. L., Guerra, V.,
Influence of N2 on the CO2 vibrational distribution function and dissociation yield in non-equilibrium plasmas,
Journal of Physics D: Applied Physics, 2020, Volume 53, Article 094002,
DOI: 10.1088/1361-6463/ab55fb.
Annotation
This work explores the effect of nitrogen addition on CO2 dissociation under various non-equilibrium plasma conditions. Experiments are performed in non-thermal plasmas sustained by DC pulsed discharges, for pressure and current ranges of 1 to 5 Torr and 20 to 50 mA, respectively. A self-consistent model, previously validated for pure CO2 discharges, is further extended to take into account e-V, V-T and V–V reactions involving N2. Both model predictions and experimental data reveal a maximum of the asymmetric vibrational temperature T3 at 5 Torr during the discharge around 1 ms, while no such maximum is visible at 1 Torr before the saturation occurs. It is shown that V-T deactivation by O atoms can have a strong influence on the vibrational kinetics, by directly affecting the relaxation of N2 vibrational excited states and, as a consequence, the very important energy transfers between vibrationally excited N2 and CO2 molecules. The experimental results show a twice as large CO2-conversion rate when N2 gas is added to the plasma. The simulations suggest this effect cannot be the result of an increased dissociation by direct electron impact due to modifications in the reduced electric field, but rather of some other contribution to dissociation and/or inhibition of reactions giving back CO2.
A major international journal reporting significant new results in all aspects of applied physics research. We welcome experimental, computational (including simulation and modelling) and theoretical studies of applied physics, and also studies in physics-related areas of biomedical and life sciences. Research papers are welcomed in the following areas:
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nanomagnetism
spin electronic materials and devices
magnetic recording materials and devices
magnetic sensors and transducers
computational micro-magnetism, simulation and modelling
biomagnetism: nanoparticles, separation, sensors and imaging
Photonics and Semiconductor Device Physics including;
wide and narrow bandgap semiconductor properties and applications
high speed and high frequency electronic devices
photonic bandgap structures and metamaterials
silicon photonics, devices and applications
quantum structures – physics and applications
micro- and nanostructured materials, devices and applications
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single photon sources and detectors
solid state and semiconductor lasers
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terahertz science and technology
negative index materials
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biophotonics, high throughput screening and assay technology
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linear and nonlinear optical probes
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ultraviolet and x-ray probes
scanning probes: STM, AFM, SNOM etc.
other surface-sensitive probes
properties of solid-liquid interfaces
properties of biological interfaces
atomic-scale simulation and modelling
surface and interface theory related to applications
Structure and Properties of Matter including;
mechanical, thermal, acoustic and ultrasonic properties of condensed matter
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physics of particulate matter
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Research papers. Reports of original research work; not normally more than 8500 words (10 journal pages).
Fast Track Communications. Short, timely articles of high impact and high quality, with a strict page limit of 3500 words (4 journal pages).
Topical reviews. Timely review articles on an emerging field commissioned by the Editorial Board.
IOP Publishing is central to the Institute of Physics, providing publications through which leading-edge scientific research is distributed worldwide. The Institute of Physics is a not-for-profit society. Any surplus from IOP Publishing goes to support science through the activities of the Institute.
Beyond our traditional journals programme, we make high-value scientific information easily accessible through an ever-evolving portfolio of community websites, magazines, conference proceedings and a multitude of electronic services. Focused on making the most of new technologies, we’re continually improving our electronic interfaces to make it easier for researchers to find exactly what they need, when they need it, in the format that suits them best.
Put simply, we’re more than a physics publisher - we are an essential partner to the science community.
Baylis-Aguirre, D. K., Creech-Eakman, M. J., Güth, T.,
Mid-IR spectra of the M-type Mira variable R Tri observed with the Spitzer IRS,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 493, Pages 807-814,
DOI: 10.1093/mnras/staa322, https://doi.org/10.1093/mnras/staa322.
Annotation
We present analysis of mid-infrared (IR) spectra of the oxygen-rich Mira variable R Tri. The data were taken with the Spitzer Infrared Spectrometer (IRS) as part of a study tracking how Mira variables’ regular pulsations affect circumstellar envelopes. We detected strong emission lines at 13.87, 16.18, and 17.6 μm, and one strong absorption feature at 14.98 μm. The emission features at 13.87 and 16.18 μm are excited vibrational bands of CO2, while the absorption feature is the fundamental ν2 band. The 17.6 μm emission feature has a completely different character than the molecular lines and we report its identification as Fe i fluorescence. We used a two-slab model with the radiative transfer code radex to model the CO2 Q-branch bandheads. Our results indicate a slab of gas with T∼600 K located at ∼3–4 R*. The cool temperature discrepancy with the radius provides observational evidence for the previously theoretical ‘refrigeration zone’.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
Fonfria, J. P., Montiel, E. J., Cernicharo, J., DeWitt, C. N., Richter, M. J.,
Detection of infrared fluorescence of carbon dioxide in R Leonis with SOFIA/EXES,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 643, Pages L15,
DOI: 10.1051/0004-6361/202039547, https://doi.org/10.1051/0004-6361/202039547.
Annotation
We report on the detection of hot CO2 in the O-rich asymptotic giant branch star R Leo based on high spectral resolution observations in the range 12.8−14.3 μm carried out with the Echelon-cross-Echelle Spectrograph (EXES) mounted on the Stratospheric Observatory for Infrared Astronomy (SOFIA). We found ≃240 CO2 emission lines in several vibrational bands. These detections were possible thanks to a favorable Doppler shift that allowed us to avoid contamination from telluric CO2 features. The highest excitation lines involve levels at an energy of ≃7000 K. The detected lines are narrow (average deconvolved width ≃2.5 km s−1) and weak (usually ≲10% the continuum). A ro-vibrational diagram shows that there are three different populations, warm, hot, and very hot, with rotational temperatures of ≃550, 1150, and 1600 K, respectively. From this diagram, we derived a lower limit for the column density of ≃2.2 × 1016 cm−2. Further calculations based on a model of the R Leo envelope suggest that the total column density can be as large as 7.0 × 1017 cm−2 and the abundance with respect to H2 ≃2.5 × 10−5. The detected lines are probably formed due to the de-excitation of CO2 molecules from high energy vibrational states, which are essentially populated by the strong R Leo continuum at 2.7 and 4.2 μm.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
Gandhi, S., Brogi, M., Yurchenko, S. N., Tennyson, J., Coles, P. A., Webb, R. K., Birkby, J. L. Guilluy, G., Hawker, G. A., Madhusudhan, N., Bonomo, A. S., Sozzetti, A.,
Molecular cross-sections for high-resolution spectroscopy of super-Earths, warm Neptunes, and hot Jupiters,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 495, Pages 224-237,
DOI: 10.1093/mnras/staa981, https://doi.org/10.1093/mnras/staa981.
Annotation
High-resolution spectroscopy (HRS) has been used to detect a number of species in the atmospheres of hot Jupiters. Key to such detections is accurately and precisely modelled spectra for cross-correlation against the R ≳ 20 000 observations. There is a need for the latest generation of opacities which form the basis for high signal-to-noise detections using such spectra. In this study we present and make publicly available cross-sections for six molecular species, H2O, CO, HCN, CH4, NH3, and CO2 using the latest line lists most suitable for low- and high-resolution spectroscopy. We focus on the infrared (0.95–5 μm) and between 500 and 1500 K where these species have strong spectral signatures. We generate these cross-sections on a grid of pressures and temperatures typical for the photospheres of super-Earth, warm Neptunes, and hot Jupiters using the latest H2 and He pressure broadening. We highlight the most prominent infrared spectral features by modelling three representative exoplanets, GJ 1214 b, GJ 3470 b, and HD 189733 b, which encompass a wide range in temperature, mass, and radii. In addition, we verify the line lists for H2O, CO, and HCN with previous high-resolution observations of hot Jupiters. However, we are unable to detect CH4 with our new cross-sections from HRS observations of HD 102195 b. These high-accuracy opacities are critical for atmospheric detections with HRS and will be continually updated as new data become available.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
Hu, C.-L., Perevalov, I. V., Cheng, C.-F., Hua, T.-P., Liu, A.-W., Sun, Y. R., Tan, Y., Wang, J., Hu, S.-M.,
Optical-optical double-resonance absorption spectroscopy of molecules with kilohertz accuracy,
The Journal of Physical Chemistry Letters, 2020, Volume 11, Pages 7843-7848,
DOI: 10.1021/acs.jpclett.0c02136, https://doi.org/10.1021/acs.jpclett.0c02136.
Annotation
Selective pumping and probing of highly excited states of molecules are essential in various studies but are also challenging because of high density of states, weak transition moments, and lack of precise spectroscopy data. We develop a comb-locked cavity-assisted double-resonance spectroscopy (COCA-DR) method for precision measurements using low-power continuous-wave lasers. A high-finesse cavity locked with an optical frequency comb is used to enhance both the pumping power and the probing sensitivity. As a demonstration, Doppler-free stepwise two-photon absorption spectra of CO2 were recorded by using two milliwatt diode lasers (1.60 and 1.67 μm), and the rotation energies in a highly excited state (CO-stretching quanta = 8) were determined with an unprecedented accuracy of a few kilohertz.
Journal
The Journal of Physical Chemistry Letters [The Journal of Physical Chemistry Letters], ACS Publication.
Journal Scope
The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential.
J. Phys. Chem. Lett. also strongly supports the presentation of science through multimedia. The journal offers both Perspective and Viewpoint videos.
Subject Categories
Physical Insights into Quantum Phenomena and Function
Physical Insights into Materials and Molecular Properties
Physical Insights into Light Interacting with Matter
Physical Insights into the Biosphere, Atmosphere, and Space
Physical Insights into Chemistry, Catalysis, and Interfaces
Physical Insights into Energy Science
JPC Letters has emerged as one of the premier journals in the discipline by disseminating significant scientific advances in physical chemistry, chemical physics, and materials science. The authors use streamlined editorial processes to publish their important new scientific advances at a fast pace and thus are able to publish their research results first. The journal has consistently maintained a rapid publication time (the average time is 7.5 weeks from submission to web publication with a fully paginated citation) and thus offer authors the opportunity to stay ahead of the competition.
We make an ab initio calculation of the bending distribution functions for low lying vibrational states of the CO2 molecule in its ground electronic state. These functions have their maximum values at a non-linear geometry, and the value zero at linearity, despite the fact that the potential surface has its minimum value at linearity. These functions are in accord with experimental distribution functions inferred by analysis of Coulomb Explosion Imaging experiments. Thus in a femto-second ‘snapshot’ of a room temperature ensemble of gas phase rotating-vibrating CO2 molecules, none would be linear. The same can be said for any triatomic molecule.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Karlovets, E. V., Kassi, S., Campargue, A.,
High sensitivity CRDS of CO2 in the 1.18 μm transparency window. Validation tests of current spectroscopic databases,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 247,
DOI: 10.1016/j.jqsrt.2020.106942.
Annotation
The very weak absorption spectrum of natural CO2 is studied at high sensitivity near 1.18 µm. The investigated region corresponds to a transparency window of particular interest for Venus. Low pressure (10 Torr) spectra are recorded with unprecedented sensitivity in the 8311–8679 cm−1 interval. A noise equivalent absorption, αmin, on the order of 5 × 10−12 cm−1 is achieved using a cavity ring down spectrometer (CRDS) coupled with a self-referenced frequency comb. 669 lines are accurately measured and rovibrationnally assigned to 15 bands of the three first carbon dioxide isotopologues, 12C16O2, 13C16O2 and 16O12C18O. For all but one band, line intensities are smaller than 10−28 cm/molecule at 296 K and the weakest lines have intensity as low as 5 × 10−31 cm/molecule. In the large 8310–8645 cm−1 interval where no CO2 absorption lines were previously detected, about 500 lines are measured. In spite of the weakness of the considered transitions, line centers could be accurately determined and spectroscopic parameters are determined from standard band-by-band fit of the line positions (typical rms deviations are 5 × 10−4 cm−1).
These newly observed bands provide critical validation tests for the most recent spectroscopic databases of carbon dioxide. The comparison to the recent updated version of the Carbon Dioxide Spectroscopic Databank (CDSD2019), to the current HITRAN2016 database and ab initio line lists is presented. The CDSD and HITRAN positions deviate from the measurements by less than 0.01 cm−1. Measured line intensities show an overall good agreement in particular with ab initio values but reveal that a few bands have inaccurate intensities in HITRAN2016 and CDSD2019. Three very weak bands are missing in CDSD2019. The reported experimental information will help to improve the quality of the CO2 spectroscopic databases in the region.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
S.N. Yurchenko, T.M. Mellor, R.S. Freedman and J. Tennyson,
ExoMol molecular line lists XXXIX: Ro-vibrational molecular line list for CO2,
Astronomy and Astrophysics, 2020, Volume 496, Pages 5282-5291,
DOI: 10.1093/mnras/staa1874, https://doi.org/10.1093/mnras/staa1874.
Annotation
A new hot line list for the main isotopologue of CO2, 12C16O2 is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO2 in its ground electronic state, covering the wavenumber range 0–20 000 cm−1 (λ > 0.5 µm) with the upper and lower energy thresholds of 36 000 cm−1 and 16 000 cm−1, respectively. The ro-vibrational energies and wavefunctions are computed variationally using the accurate empirical potential energy surface Ames-2. The ro-vibrational transition probabilities in the form of Einstein coefficients are computed using an accurate ab initio dipole moment surface with variational program TROVE. A new implementation of TROVE which uses an exact nuclear-motion kinetic energy operator is employed. Comparisons with the existing hot line lists are presented. The line list should be useful for atmospheric retrievals of exoplanets and cool stars. The UCL-4000 line list is available from the CDS and ExoMol data bases.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
Trokhimovskiy, A., Perevalov, V. I., Korablev, O., Fedorova, A., Olsen, K. S., Bertaux, J. L., Patrakeev, A., Shakun, A., Montmessin, F., Lefèvre, F., Lukashevskaya, A.,
First observation of the magnetic dipole CO2 absorption band at 3.3 μm in the atmosphere of Mars by the ExoMars Trace Gas Orbiter ACS instrument,
Astronomy and Astrophysics, 2020, Volume 639, Pages A142,
DOI: 10.1051/0004-6361/202038134, https://doi.org/10.1051/0004-6361/202038134.
Annotation
The atmosphere of Mars is dominated by CO2, making it a natural laboratory for studying CO2 spectroscopy. The Atmospheric Chemistry Suite (ACS) on board the ExoMars Trace Gas Orbiter uses solar occultation geometry to search for minor atmospheric species. During the first year of ACS observations, the attention was focused on the spectral range covering the methane ν3 absorption band, 2900–3300 cm−1, which has previously been observed on Mars. No methane was detected by ACS; instead, an improvement of the data processing has led to the identification of 30 weak absorption lines that were missing from spectroscopic databases. Periodic series of absorptions up to ~1.6% deep are observed systematically around the position of the methane Q-branch when the line of sight penetrates below 20 km (creating an optical path length of 300–400 km, with an effective pressure of a few millibar). The observed frequencies of the discovered lines match theoretically computed positions of the P-, Q-, and R-branches of the magnetic dipole and electric quadrupole 01111-00001 (ν2 + ν3) absorption bands of the main CO2 isotopologue; neither band has been measured or computed before. The relative depths of the observed spectral features support the magnetic dipole origin of the band. The contribution of the electric quadrupole absorption is several times smaller. Here we report the first observational evidence of a magnetic dipole CO2 absorption.
Journal
Astronomy and Astrophysics [Astron.Astrophys.], EDP Sciences, Societа Italiana di Fisica and Springer-Verlag,
ISSN: 0004-6361.
Publishing house
EDP Sciences, Societа Italiana di Fisica and Springer-Verlag.
Reed, Z. D., Long, D. A., Fleurbaey, H., Hodges, J. T.,
SI-traceable molecular transition frequency measurements at the 10−12 relative uncertainty level,
Optica, 2020, Volume 7, Pages 1209-1220,
DOI: 10.1364/OPTICA.395943, https://doi.org/10.1364/OPTICA.395943.
Annotation
Accurate and spectroscopic measurements of molecular transition frequencies are increasingly being employed in a variety of rigorous tests of physics, including the validity of quantum electrodynamics, the proton–electron mass ratio, and the dipole moment of the electron. Near-infrared molecular transitions may also underpin secondary frequency standards for length metrology and provide convenient wavelength standards for telecommunication and spectroscopy. To report progress in this field, we describe measurements of near-infrared Doppler-broadened carbon dioxide line positions. Our experiment uses cavity ring-down spectroscopy in the linear domain and provides an accurate International System of Units (SI)-traceable frequency axis via active locking of the probe laser and ring-down cavity to a Cs-clock-referenced optical frequency comb. The approach has several key attributes: the ability to rapidly scan the probe laser while maintaining a phase lock to the optical frequency comb, continuously tunable spectrum frequency axes that are not limited by the cavity mode spacing, and high signal-to-noise-ratio spectra resulting in stationary statistics amenable to long-term averaging. This performance is achieved by phase locking a single-mode probe laser to the optical frequency comb, coherent electro-optical phase modulation for rapid cavity mode-to-mode shifting of the probe laser, and sub-kilohertz-level frequency stabilization of the ring-down cavity relative to the probe laser. We report vacuum transition frequencies of five transitions in the (30012)←(00001) vibrational band of 12C16O2 near 1.57 µm and achieve combined standard uncertainties as low as 212 Hz, corresponding to a relative combined standard uncertainty near 10−12.
Optica is an open-access, online-only journal dedicated to the rapid dissemination of high-impact peer-reviewed research across the entire spectrum of optics and photonics. Published monthly by Optica Publishing Group, Optica provides a forum for pioneering research to be swiftly accessed by the international community, whether that research is theoretical or experimental, fundamental or applied.
The Journal seeks articles that will be of significant interest to the optics and broader scientific community. As a result, the process for paper acceptance is inherently highly selective.
The acceptance criteria for Optica include:
Significance, potential impact, originality,
High technical quality, integrity and scientific rigor,
Readability, interest to the broader optics and scientific communities.
Optica publishes original research letters (4 pages), research articles (6-8 pages), and mini-reviews (8-12 pages). The Journal has recently introduced memoranda (2 pages); short announcements of particularly exciting breakthroughs and innovations. Comments and Replies will also be published. Incremental work that does not convincingly add new and important results of broad interest to the optics and photonics communities will be declined by Optica.
Vargas, J., Lopez, B., Lino da Silva, M.,
CDSDv: A compact database for the modeling of high-temperature CO2 radiation,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 245, Article 106848,
DOI: 10.1039/C9CP05121J, https://doi.org/10.1039/C9CP05121J.
Annotation
The Carbon Dioxide Spectral Databank 4000 is tailored for radiative transfer applications relevant for Mars atmospheric entry studies. This is carried out through the refitting of the original database, encompassing individual rovibrational transitions, into a more compact form where rotational transitions for specific vibrational bands are obtained through traditional polynomial expressions, fitted to the levels and transitions of the original database. This originates a certain loss of precision since the fitted expressions do not always reproduce the original data with full accuracy, namely for the perturbed transitions. This is offset by a more compact database suited for wideband radiative transfer simulations. This CDSDv database also provides some minor advantages, such as enabling the thermodynamic use of two-temperature (T, Tv) models and the determination of vibrational Einstein coefficients which may be used in state-to-state kinetic models.
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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.
Wu, H., Hu, C.-L., Wang, J., Sun, Y. R., Tan, Y., Liu, A.-W., Hu, S.-M.,
A well-isolated vibrational state of CO2 verified by near-infrared saturated spectroscopy with kHz accuracy,
Physical Chemistry Chemical Physics, 2020, Volume 22, Pages 2841-2848,
DOI: https://doi.org/10.1039/C9CP05121J.
Annotation
Quantitative determination of atmospheric CO2 concentration by remote sensing relies on accurate line parameters. Lamb dips of the lines up to J′′ = 72 in the 30013–00001 band at 1605 nm were measured using a comb-locked cavity ring-down spectrometer, and the positions were determined with an accuracy of a few kHz. A simple effective Hamiltonian model can fit the rotational energies in the 30013 state ideally within the experimental accuracy, indicating that the vibrational state is well-isolated and can be regarded as free from perturbations. From a comparison between other bands using a similar analysis, we conclude that the transitions in the 30013–00001 band could be more suitable as reference lines for sensing applications with the potentially improved line parameter accuracy.
PCCP publishes new, original research, covering the areas of physical chemistry, chemical physics and biophysical chemistry, and includes papers on:
biophysical chemistry, chemisorption and heterogeneous catalysis, clusters, colloid and interface science, computational chemistry and molecular dynamics, electrochemistry, energy transfer and relaxation processes, gas-phase kinetics and dynamics, laser-induced chemistry, liquids and solutions, materials science, molecular beam kinetics and spectroscopy, photochemistry and photophysics, physical chemistry of macromolecules and polymers, physisorption and chromatographic science, quantum chemistry and molecular structure, radiation chemistry, reactions in condensed phases, solid-state chemistry (microstructures and dynamics), spectroscopy of molecules and gas-phase complexes spectroscopy, statistical mechanics and quantum theory of the condensed phase, statistical mechanics of gaseous molecules and complexes, surface science, thermodynamics, zeolites and ion-exchange phenomena
The RSC is the largest organisation in Europe for advancing the chemical sciences. Supported by a worldwide network of members and an international publishing business, our activities span education, conferences, science policy and the promotion of chemistry to the public.
Gang Zhang, Guangzhen Gao, Ting Zhang, Xin Liu, Changde Peng, Tingdong Cai,
Absorption spectroscopy of ethylene near 1.62 µm at high temperatures,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 241, Article 106748,
DOI: 10.1016/j.jqsrt.2019.106748, https://doi.org/10.1016/j.jqsrt.2019.106748.
Annotation
We report the measured line positions, line intensities, self-broadening coefficients and its temperature exponent n of C2H4 for more than 50 lines in the frequency range 6167.39 to 6177.71 cm−1. These spectroscopic parameters were determined by multi-line fitting using the Voigt profile of absorption spectra measured with a distributed-feedback (DFB) tunable diode laser in a well-controlled heated static absorption cell in a temperature range of 296–600 K. The key factors influencing the uncertainties in the determination of the line intensities and self-broadening coefficients were analyzed respectively. To the best of our knowledge, this is the first study that measures the spectrum of C2H4 near 1.62 µm and the line parameters at elevated temperature.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
O.N.Ulenikov, E.S.Bekhtereva, O.V.Gromova, F.Zhang, N.I.Raspopova, C.Sydow, S.Bauerecker,
Ro–vibrational analysis of the first hexad of hydrogen sulfide: Line position and strength analysis of the 4ν2 band of H232S and H234S for HITRAN applications,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 255, Article 107236,
DOI: 10.1016/j.jqsrt.2020.107236, https://doi.org/10.1016/j.jqsrt.2020.107236.
Annotation
The high resolution infrared spectrum of hydrogen sulfide H2S was recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and analyzed in the region of 4400–5400 cm-1 where ro–vibrational bands of the so–called first hexad of hydrogen sulfide are located. The present study is focused on the weak 4ν2 band. The 505 transitions with maximum values of the quantum numbers (Jmax = 9 and Kmaxa=8 (Jmax = 9 and Kmaxa=8 in the preceding studies) were assigned in the experimental spectrum. On this basis, 132 upper ro–vibrational energies (which is 2.5 times as high as in the preceding studies) were obtained. These data were used in the weighted fit of the Watson Hamiltonian parameters. The 28 varied parameters reproduce the 132 initial energy values with the root mean square deviation drms=3.5*10-4 cm-1. Strength analysis of the 287 strongest experimentally recorded transitions was made by the fit of their line shapes with the Hartmann-Tran profile. The eight effective dipole moment parameters of the 4ν2 band were obtained from the weighted fit which reproduce the initial experimental line strengths with the drms=3.1%. A comparison of the obtained results with the results of variational calculations and HITRAN data is presented. For the first time, transitions of the 4ν2 band of H234S were assigned in the experimental spectrum.
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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.
O.N.Ulenikov, E.S.Bekhtereva, O.V.Gromova, N.I.Raspopova, A.S.Belova, C.Maul, C.Sydow, S.Bauerecker,
Experimental line strengths of the 5ν2 band of H232S in comparison with the results of “variational” calculation and HITRAN database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 243, Article 106812,
DOI: 10.1016/j.jqsrt.2019.106812, https://doi.org/10.1016/j.jqsrt.2019.106812.
Annotation
The strengths of 176 transitions of the 5ν2 band of H232S were experimentally recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and theoretically analyzed. The seven effective dipole moment parameters of this band were obtained from the weighted fit which reproduce the initial experimental line strengths with the drms = 3.4%. A comparison of the obtained results with the results of variational calculation and HITRAN data is presented.
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Yixin Wang, A. Owens, J. Tennyson and S.N. Yurchenko,
MARVEL analysis of the measured high-resolution rovibronic spectra of the calcium monohydroxide radical (CaOH),
The Astrophysical Journal Supplement Series, 2020, Volume 248, Pages 9,
DOI: 10.3847/1538-4365/ab85cb.
Annotation
The calcium monohydroxide radical (CaOH) is an important astrophysical molecule relevant to cool stars and rocky exoplanets, among other astronomical environments. Here, we present a consistent set of highly accurate rovibronic (rotation-vibration-electronic) energy levels for the five lowest electronic states (, , , , and ) of CaOH. A comprehensive analysis of the published spectroscopic literature on this system has allowed 1955 energy levels to be determined from 3204 rovibronic experimental transitions, all with unique quantum number labeling and measurement uncertainties. The data set covers rotational excitation up to J = 62.5 for molecular states below 29,000 cm−1. The analysis was performed using the Measured Active Rotational-Vibrational Energy Levels algorithm, which is a robust procedure based on the theory of spectroscopic networks. The data set provided will significantly aid future interstellar, circumstellar, and atmospheric detections of CaOH, as well as assist in the design of efficient laser cooling schemes in ultracold molecule research and precision tests of fundamental physics.
Journal
The Astrophysical Journal Supplement Series [Astrophys.J.Suppl.Ser.], The University of Chicago Press,
ISSN: 0067-0049, http://www.noao.edu/apjsup/apjsup.html.
The Astrophysical Journal Supplement Series (ISSN 0067-0049) is published monthly for the American Astronomical Society by The University of Chicago Press, 5801 S. Ellis Avenue, Chicago, IL 60637. Six volumes of two issues each are published each year. An author and subject index appears in the second issue of each volume. An annual index published after the last volume of the year and a cumulative index published every five years are sent to each subscriber.
Publishing house
The University of Chicago Press,
1427 East 60th StreetChicago, IL 60637 USA
Voice: 773.702.7700Fax: 773.702.9756, http://www.press.uchicago.edu/.
O.Fathallah, L.Manceron, N.Dridi, M.Rotger, H.Aroui,
Line intensities and self-broadening coefficients of methyl chloride in the 10 µm region,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106777,
DOI: 10.1016/j.jqsrt.2019.106777, https://doi.org/10.1016/j.jqsrt.2019.106777.
Annotation
We performed the first systematic measurements of line intensities and pressure broadening coefficients of ro-vibrational absorption transitions of the ν6 perpendicular band of CH335Cl and CH337Cl isotopologues. The spectra were recorded in the spectral region between 920 and 1130 cm−1 with a high-resolution Fourier transform spectrometer. A multi-pressure fitting technique was used to fit a series of seven spectra at pressures of CH3Cl ranging from 1.02 to 10.24 mbar to derive these parameters for about 2132 transitions with 1 ≤ J ≤ 55 and 0 ≤ K ≤ 12. The line intensities were discussed as a function of the rotational quantum numbers, and were used to derive the transition dipole moments squared for each line. The analysis of these moments allows us to derive a consistent set of line intensity parameters such as vibrational transition moments, band intensity as well as Herman-Wallis coefficients. The results were found to be in satisfactory agreement with databases and with low resolution measurements of band intensity.
The rotational dependencies of the self-broadening coefficients have been clearly observed and modeled using an empirical polynomial law. The average accuracies have been estimated to be around 4 and 5% for line intensities and self-broadening coefficients respectively.
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E.Raddaoui, P.Soulard, M.Guinet, H.Aroui, D.Jacquemart,
Measurements and modeling of air-broadening coefficients for the ν6 band of CH3I,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 246, Article 106934,
DOI: 10.1016/j.jqsrt.2020.106934, https://doi.org/10.1016/j.jqsrt.2020.106934.
Annotation
The ν6 band of methyl iodide around 9.5 µm is studied in terms of air-broadening coefficients. A multi-spectrum fitting procedure is applied to Fourier transform spectra using various mixtures of CH3I and air in order to retrieve air-broadening coefficients. The numerous measurements performed in this work allow to model the J-and K-rotational dependences of the measured air-broadening coefficients. This model reproduces the measured air-broadening coefficients within standard deviation (1SD) equal to 7 %. Comparisons with measurements from literature are performed.
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Claudio Mendoza, Manuel A. Bautista, Jérôme Deprince, Javier A. García, Efraín Gatuzz, Thomas W. Gorczyca, Timothy R. Kallman, Patrick Palmeri,Pascal Quinet and Michael C. Witthoeft,
The XSTAR Atomic Database,
arXiv: 2012.02041v1 [astro-ph.IM] 3 Dec 2020, 2020.
Annotation
We describe the atomic database of theXSTARspectral modeling code, summarizing thesystematic upgrades carried out in the past twenty years to enable the modeling of K lines from chemicalelements with atomic numberZ≤30and recent extensions to handle high-density plasmas. Suchplasma environments are found, for instance, in the inner region of accretion disks round compact objects(neutron stars and black holes), which emit rich information about the system physical properties. Ourintention is to offer a reliable modeling tool to take advantage of the outstanding spectral capabilities ofthe new generation of X-ray space telescopes (e.g.,XRISMandATHENA) to be launched in the comingyears. Data curatorial aspects are discussed and an updated list of reference sources is compiled toimprove the database provenance metadata. TwoXSTARspin-offs—theISMabsabsorption model and theuaDBdatabase—are also described.
Gordovskyy M., Shelyag S., Browning P.K., Lozitsky V.G.,
Using the Stokes V widths of Fe I lines for diagnostics of the intrinsic solar photospheric magnetic field,
Astronomy and Astrophysics, 2020, Volume .633, Pages A136,
DOI: 10.1051/0004-6361/201937027, https://doi.org/10.1051/0004-6361/201937027.
Annotation
Aims. The goal of this study is to explore a novel method for the solar photospheric magnetic field diagnostics using Stokes V widths of different magnetosensitive Fe I spectral lines.
Methods. We calculate Stokes I and V profiles of several Fe I lines based on a one-dimensional photospheric model VAL C using the NICOLE radiative transfer code. These profiles are used to produce calibration curves linking the intrinsic magnetic field values with the widths of blue peaks of Stokes V profiles. The obtained calibration curves are then tested using the Stokes profiles calculated for more realistic photospheric models based on magnetohydrodynamic of magneto-convection.
Results. It is shown that the developed Stokes V widths method can be used with various optical and near-infrared lines. Out of six lines considered in this study, Fe I 6301 line appears to be the most effective: it is sensitive to fields over ∼200 G and does not show any saturation up to ∼2 kG. Other lines considered can also be used for the photospheric field diagnostics with this method, however, only in narrower field value ranges, typically from about 100 G to 700–1000 G.
Conclusions. The developed method can be a useful alternative to the classical magnetic line ratio method, particularly when the choice of lines is limited.
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.
C.Richard, V.Boudon, M.Rotger,
Calculated spectroscopic databases for the VAMDC portal: New molecules and improvements,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 251, Article 107096,
DOI: 10.1016/j.jqsrt.2020.107096, https://doi.org/10.1016/j.jqsrt.2020.107096.
Annotation
We report the current status of our calculated spectroscopic relational databases. They contain line lists for specific molecules, that result from recently published spectroscopic analyses. The two original databases, denoted MeCaSDa (CH4) and ECaSDa (C2H4), have been greatly improved with the addition of new calculated lines. Then, five new databases, TFMeCaSDa (CF4), SHeCaSDa (SF6), GeCaSDa (GeH4), RuCaSDa (RuO4) and TFSiCasDa (SiF4) were deployed based upon the same model. These databases are developed in the framework of the international consortium VAMDC (Virtual Atomic and Molecular Data Centre, http://vamdc.org) and are also part of the Dat@OSU project (http://dataosu.obs-besancon.fr).
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Birk M., Wagner G., Loos J., Shine K.P.,
3 μm Water vapor self- and foreign-continuum: New method for determination and new insights into the self-continuum,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 253, Article 107134,
DOI: 10.1016/j.jqsrt.2020.107134.
Annotation
The H2O self- and foreign- in-band continua in the region 3400–3900 cm −1 were experimentally determined for 296 and 353 K from multispectrum fitting results of line parameters using the Hartmann-Tran line profile (HTP) and Rosenkranz line mixing. The continua were extracted from the baselines which were determined in the microwindow-based multispectrum fits. Continua were then obtained by simultaneous fitting of all baselines from measurements containing continuum information. The self-continuum at 296 K was determined from self-broadened measurements and agrees with that determined from air broadened measurements. The overall shape and strength of the new self-continuum agrees with the CAVIAR results between 3600 and 3800 cm-1 but differences exceed the stated uncertainties at higher and lower wavenumbers. Moreover, the new self-continuum is much smoother, has no gaps and is obtained with a high resolution of 2.4 cm−1 . The self-continuum was fitted as sum of modeled bound and quasibound dimer spectra. From rotational constants, the bound dimer parallel and perpendicular band shapes of the near prolate symmetric top molecule were calculated and used as kernels to fit fundamental wavenumbers, relative band intensities and partitioning of parallel and perpendicular band type, while the integral of the band intensities of the four fundamentals was fixed to published experimen- tal/theoretical data. A dimerization constant for the bound dimer of KDb = 0.026(2) atm−1 and the quasibound dimer of KDq = 0.044(5) atm−1 was derived from the fits. The foreign-continuum has no gaps, a spectral resolution of 6–16 cm−1 , and is about 40% smaller than the MT_CKD3.2 continuum model. It has a distinctly different shape showing a pronounced P-Q-R branch structure. The foreign-continuum shape is narrower than the monomer band shape which is also true for the MT_CKD3.2 continuum model. The CAVIAR foreign-continuum is much noisier but on average is in good agreement with the new measurements.
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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.
Mondelain D., Vasilchenko S., Kassi S., Campargue A.,
The water vapor foreign-continuum in the 1.6 μm window by CRDS at room temperature,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 246, Article 106923,
DOI: 10.1016/j.jqsrt.2020.106923.
Annotation
Water vapour foreign-continuum absorption cross-sections, CF , are measured for the first time at room temperature in the 1.6 μm transparency window, of importance for atmospheric applications. The measurements are performed by cavity ring down spectroscopy (CRDS) at 15 selected spectral data points. These data, covering the 5700–6640 cm−1 spectral range, are derived from the variation of the absorption signal during pressure ramps of humidified air up to 1 atm with a typical 1% water vapour relative concentration. The foreign-continuum absorption was obtained as the excess of the measured loss rate compared to the sum of the loss rate measured with dry air, the local water monomer contribution and the self-continuum absorption. CF values were derived from the linear dependence of the foreign-continuum absorption with the product of the partial pressures of water vapour and air. The semi-empirical MT_CKD C F values are found significantly underestimated in the centre of the window
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Tibor Furtenbacher, Roland Tóbiás, Jonathan Tennyson, Oleg L. Polyansky, Aleksandra A. Kyuberis, Roman I. Ovsyannikov, Nikolay F. Zobov, Attila G. Császár,
The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H216O,
Journal of Physical and Chemical Reference Data, 2020, Volume 49, Issue 4, Article 043103,
DOI: 10.1063/5.0030680, https://doi.org/10.1063/5.0030680.
Annotation
The W2020 database of validated experimental transitions and accurate empirical energy levels of water isotopologues, introduced in the work of Furtenbacher et al. [J. Phys. Chem. Ref. Data 49, 033101 (2020)], is updated for H216O and newly populated with data for H217O and H218O. The H217O/H218O spectroscopic data utilized in this study are collected from 65/87 sources, with the sources arranged into 76/99 segments, and the data in these segments yield 27 045/66 166 (mostly measured) rovibrational transitions and 5278/6865 empirical energy levels with appropriate uncertainties. Treatment and validation of the collated transitions of H216O, H217O, and H218O utilized the latest, XML-based version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol and code, called xMARVEL. The empirical rovibrational energy levels of H217O and H218O form a complete set through 3204 cm−1 and 4031 cm−1, respectively. Vibrational band origins are reported for 37 and 52 states of H217O and H218O, respectively. The spectroscopic data of this study extend and improve the data collated by an International Union of Pure and Applied Chemistry Task Group in 2010 [J. Tennyson et al., J. Quant. Spectrosc. Radiat. Transfer 110, 2160 (2010)] as well as those reported in the HITRAN2016 information system. Following a minor but significant update to the W2020-H216O dataset, the joint analysis of the rovibrational levels for the series H216O, H217O, and H218O facilitated development of a consistent set of labels among these three water isotopologues and the provision of accurate predictions of yet to be observed energy levels for the minor isotopologues using the combination of xMARVEL results and accurate variational nuclear-motion calculations. To this end, 9925/8409 pseudo-experimental levels have been derived for H217O/H218O, significantly improving the coverage of accurate lines for these two minor water isotopologues up to the visible region. The W2020 database now contains almost all of the transitions, apart from those of HD16O, required for a successful spectroscopic modeling of atmospheric water vapor.
Journal
Journal of Physical and Chemical Reference Data [J. Phys. Chem. Ref. Data], American Institute of Physics,
ISSN: 0047-2689, http://ojps.aip.org/jpcrd/.
Focus and Coverage
Journal of Physical and Chemical Reference Data is published by the American Institute of Physics (AIP) for the National Institute of Standards and Technology (NIST); content is published online daily, collected into quarterly online and printed issues (4 issues per year). The objective of the Journal is to provide critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews of measurement techniques may also be included if they shed light on the accuracy of available data in a technical area. Papers reporting correlations of data or estimation methods are acceptable only if they are based on critical data evaluation and if they produce “reference data”—the best available values for the relevant properties. The journal is not intended as a publication outlet for original experimental measurements such as those normally reported in the primary research literature, nor for review articles of a descriptive or primarily theoretical nature.
One source of contributions to the Journal is The National Standard Reference Data System (NSRDS), which was established in 1963 as a means of coordinating on a national scale the production and dissemination of critically evaluated reference data in the physical sciences. Under the Standard Reference Data Act (Public Law 90-396) the National Institute of Standards and Technology of the U.S. Department of Commerce has the primary responsibility in the Federal Government for providing reliable scientific and technical reference data. The Standard Reference Data Program of NIST coordinates a complex of data evaluation centers, located in university, industrial, and other Government laboratories as well as within NIST, which are engaged in the compilation and critical evaluation of numerical data on physical and chemical properties retrieved from the world scientific literature. The participants in this NIST-sponsored program, together with similar groups under private or other Government support which are pursuing the same ends, compose the National Standard Reference Data System.
The primary focus of the NSRDS is on well-defined physical and chemical properties of well-characterized materials or systems. An effort is made to assess the accuracy of data reported in the primary research literature and to prepare compilations of critically evaluated data which will serve as reliable and convenient reference sources for the scientific and technical community.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
A.Campargue, E.V.Karlovets, E.Starikova, A.Sidorenko, D.Mondelain,
The absorption spectrum of 13CH4 in the 1.58 µm transparency window (6147–6653 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 244, Article 106842,
DOI: 10.1016/j.jqsrt.2020.106842, https://doi.org/10.1016/j.jqsrt.2020.106842.
Annotation
The room temperature absorption spectrum of 13CH4 is recorded by high sensitivity cavity ring down spectroscopy (CRDS) near 1.58 µm. The investigated region (6147–6653 cm−1) corresponds to a spectral region of weak absorption located between the strong bands of the tetradecad and icosad. The sensitivity of the recordings allowed for the measurement of more than 13000 lines for which line centers and line intensities are derived using a multiline fitting program. The obtained list is the first extensive list of 13C enriched methane in the region. It is believed to include a significant number of lines of 13CH3D. In addition, 185 lines were measured at 80 K by direct absorption spectroscopy (DAS) near 6600 cm−1. The line intensity detectivity threshold is on the order of a few 10−29 cm/molecule for the CRDS recordings at 296 K and 10−26 cm/molecule for the DAS recordings at 80 K. From the intensity ratio of the lines in common in the 296 K and 80 K empirical line lists near 6600 cm−1, 438 empirical values of the lower state energy level (Eemp) were derived. An additional set of 200 Eemp values were obtained by combining the present CRDS line intensities to DAS literature data near 6150 cm−1. The comparison to the TheoReTS ab initio line list shows an overall very good agreement for the line intensities. Significant deviations on the order of 0.1 cm−1 are noted for line positions. The obtained experimental data will be valuable to tune ab initio line positions to empirical values in future versions of the theoretical line lists. Finally, a first set of 900 lines belonging to the 5ν4 and ν2 + 4ν4 bands of the icosad are rovibrationally assigned on the basis of an effective Hamiltonian model. The energy values of the involved vibrational sublevels are reported.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Irina A. Vasilenko, Olga Naumenko, V. I. Serdyukov, L. N. Sinitsa,
LED based Fourier Transform Absorption Spectroscopy of H217O in the 14900-15600 cm−1 Spectral Region,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 253, Article 107101,
DOI: 10.1016/j.jqsrt.2020.107101.
Annotation
The vibration-rotation absorption spectrum of 17O-enriched water vapor in the range 14900–15600 cm−1 was recorded for the first time by a Fourier Transform Spectrometer coupled to a multi-pass White-type cell providing an optical path length of 34.8 m at room temperature with a spectral resolution of 0.05 cm−1 using high luminance LED (light emitting diode) light source. The high signal-to-noise ratio allowed for the accurate determination of 1047 positions of water lines, of which 661 lines were attributed to the H217O water isotopologue. The rovibrational assignment was based on new variational calculations, which allowed retrieving 285 experimental rotational-vibrational energy levels belonging to twelve vibrational states of the H217O molecule: (410), (330), (311), (231), (212), (151), (033), (052), (113), (132), (180), and (081). The 3ν1+ν2+ν3, 2ν1+3ν2+ν3 and 4ν1+ν2 vibrational bands centered, respectively, at 15325.617, 15095.166 and 15322.533 cm−1, dominate the spectrum. A detailed comparison of the H217O line intensities recorded in this study with observed literature data and with recent high-precision variational calculations showed that the calculated intensities for the (231) - (000) band are weaker by 57% than the experimental ones. The data set obtained in this study will help to improve the quality of variational calculations for water vapor.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Emile S. Medvedev, Vladimir G. Ushakov, Eamon K. Conway, Apoorva Upadhyay, Iouli E. Gordon, Jonathan Tennyson,
Empirical normal intensity distribution for overtone vibrational spectra of triatomic molecules,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 252, Article 107084,
DOI: 10.1016/j.jqsrt.2020.107084, https://doi.org/10.1016/j.jqsrt.2020.107084.
Annotation
Theoretical calculations are contributing a significantly higher proportion of data to contemporary spectroscopic databases, which have traditionally relied on experimental observations and semi-empirical models. It is now a common procedure to extend calculated line lists to include ro-vibrational transitions between all bound states of the ground electronic state up to the dissociation limit. Advanced ab initio methods are utilized to calculate the potential energy and dipole moment surfaces (PESs and DMSs), and semi-empirical PESs are then obtained by combining ab initio and experimental data. The objective is to reach high accuracy in the calculated transition intensities for all parts of spectrum, i.e. to increase the predictive power of the model. We show that in order to perform this task, one needs, in addition to the standard improvements of the PES and DMS in the spectroscopically accessible regions, to extend the ab initio calculations of the PES towards the united-atom limit along the stretching coordinates. The argument is based on the correlation between the intensities of high-overtone transitions and the repulsive potential wall that has previously been theoretically established for diatomic molecules and is empirically extended here to linear and nonlinear triatomic molecules. We generate partial line lists for water and ozone, and together with an already available line list for carbon dioxide, we derive the normal intensity distribution, which is a direct consequence of this correlation. The normal distribution is not an instrument to compute highly accurate intensities, rather it is a means to analyse the intensities computed by the traditional methods.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Katy L. Chubb, Jonathan Tennyson, Sergei N. Yurchenko,
ExoMol molecular line lists – XXXVII. Spectra of acetylene,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 493, Issue 2, Pages 1531–1545,
DOI: 10.1093/mnras/staa229, https://doi.org/10.1093/mnras/staa229.
Annotation
A new ro-vibrational line list for the ground electronic state of the main isotopologue of acetylene, 12C2H2, is computed as part of the ExoMol project. The aCeTY line list covers the transition wavenumbers up to 10 000 cm−1 (λ > 1 μm), with lower and upper energy levels up to 12 000 and 22 000 cm−1 considered, respectively. The calculations are performed up to a maximum value for the vibrational angular momentum, Kmax = Lmax = 16, and maximum rotational angular momentum, J = 99. Higher values of J were not within the specified wavenumber window. The aCeTY line list is considered to be complete up to 2200 K, making it suitable for use in characterizing high-temperature exoplanet or cool stellar atmospheres. Einstein-A coefficients, which can directly be used to calculate intensities at a particular temperature, are computed for 4.3 billion (4 347 381 911) transitions between 5 million (5 160 803) energy levels. We make comparisons against other available data for 12C2H2, and demonstrate this to be the most complete line list available. The line list is available in electronic form from the online CDS and ExoMol data bases.
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.
Tibor Furtenbacher, Roland Tóbiás, Jonathan Tennyson, Oleg L. Polyansky, and Attila G. Császár,
W2020: A Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of H216O,
Journal of Physical and Chemical Reference Data, 2020, Volume 49, Article 033101,
DOI: 10.1063/5.0008253, https://doi.org/10.1063/5.0008253.
Annotation
A detailed understanding of the complex rotation–vibration spectrum of the water molecule is vital for many areas of scientific and human activity, and thus, it is well studied in a number of spectral regions. To enhance our perception of the spectrum of the parent water isotopologue, H216O, a dataset of 270 745 non-redundant measured transitions is assembled, analyzed, and validated, yielding 19 204 rovibrational energy levels with statistically reliable uncertainties. The present study extends considerably an analysis of the rovibrational spectrum of H216O, published in 2013, by employing an improved methodology, considering about one-third more new observations (often with greatly decreased uncertainties), and using a highly accurate first-principles energy list for validation purposes. The database of experimental rovibrational transitions and empirical energy levels of H216O created during this study is called W2020. Some of the new transitions in W2020 allow the improved treatment of many parts of the dataset, especially considering the uncertainties of the experimental line positions and the empirical energy values. The W2020 dataset is examined to assess where measurements are still lacking even for this most thoroughly studied isotopologue of water, and to provide definitive energies for the lower and upper states of many yet-to-be-measured transitions. The W2020 dataset allows the evaluation of several previous compilations of spectroscopic data of water and the accuracy of previous effective Hamiltonian fits.
Journal
Journal of Physical and Chemical Reference Data [J. Phys. Chem. Ref. Data], American Institute of Physics,
ISSN: 0047-2689, http://ojps.aip.org/jpcrd/.
Focus and Coverage
Journal of Physical and Chemical Reference Data is published by the American Institute of Physics (AIP) for the National Institute of Standards and Technology (NIST); content is published online daily, collected into quarterly online and printed issues (4 issues per year). The objective of the Journal is to provide critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews of measurement techniques may also be included if they shed light on the accuracy of available data in a technical area. Papers reporting correlations of data or estimation methods are acceptable only if they are based on critical data evaluation and if they produce “reference data”—the best available values for the relevant properties. The journal is not intended as a publication outlet for original experimental measurements such as those normally reported in the primary research literature, nor for review articles of a descriptive or primarily theoretical nature.
One source of contributions to the Journal is The National Standard Reference Data System (NSRDS), which was established in 1963 as a means of coordinating on a national scale the production and dissemination of critically evaluated reference data in the physical sciences. Under the Standard Reference Data Act (Public Law 90-396) the National Institute of Standards and Technology of the U.S. Department of Commerce has the primary responsibility in the Federal Government for providing reliable scientific and technical reference data. The Standard Reference Data Program of NIST coordinates a complex of data evaluation centers, located in university, industrial, and other Government laboratories as well as within NIST, which are engaged in the compilation and critical evaluation of numerical data on physical and chemical properties retrieved from the world scientific literature. The participants in this NIST-sponsored program, together with similar groups under private or other Government support which are pursuing the same ends, compose the National Standard Reference Data System.
The primary focus of the NSRDS is on well-defined physical and chemical properties of well-characterized materials or systems. An effort is made to assess the accuracy of data reported in the primary research literature and to prepare compilations of critically evaluated data which will serve as reliable and convenient reference sources for the scientific and technical community.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
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.
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.
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
Michał Słowiński, Franck Thibault, Yan Tan, Jin Wang, An-Wen Liu, Shui-Ming Hu, Samir Kassi, Alain Campargue, Magdalena Konefał, Hubert Jóźwiak, Konrad Patkowski, Piotr Żuchowski, Roman Ciuryło, Daniel Lisak, and Piotr Wcisło,
H2-He collisions: Ab initio theory meets cavity-enhanced spectra,
Physical Review, A, 2020, Volume 101, Article 052705,
DOI: 10.1103/PhysRevA.101.052705.
Annotation
Fully quantum ab initio calculations of the collision-induced shapes of two rovibrational H2 lines perturbed by He provide an unprecedented subpercent agreement with ultra-accurate cavity-enhanced measurements. This level of consistency between theory and experiment hinges on a highly accurate potential energy surface and a realistic treatment of the velocity changing and dephasing collisions. In addition to the fundamental importance, these results show that ab initio calculations can provide reference data for spectroscopic studies of planet atmospheres at the required accuracy level and can be used to populate spectroscopic line-by-line databases.
Journal
Physical Review, A [Phys. Rev. A], The American Physical Society,
ISSN: 1050-2947, http://pra.aps.org/.
"In the firm belief that an understanding of the nature of the physical universe will be of benefit to all humanity, the Society shall have as its objective the advancement and diffusion of the knowledge of physics."
The divisions, topical groups, forums, and sections play a vital role in the American Physical Society. Units aid the Society in fulfilling its mission to “advance and diffuse the knowledge of physics.” As part of a Society committed to member participation, the units provide opportunities for members to interact with colleagues with similar interests and to keep abreast of new developments in their specialized fields.
Christopher A.Beale, Robert J.Hargreaves, Phillip Coles, Jonathan Tennyson, Peter F.Bernath,
Erratum to “Infrared absorption spectra of hot ammonia” [J Quant Spectrosc Radiat Transf 203 (2017) 410-416],
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 245, Article 106870,
DOI: 10.1016/j.jqsrt.2020.106870, https://doi.org/10.1016/j.jqsrt.2020.106870.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Physics based forward models are the basis on which many experimental diagnostics are interpreted. For some diagnostics, models can be computationally expensive which precludes their use in real time analysis. Reduced models have the potential to capture sufficient physics thereby enabling the desired real time analysis. Using statistical inference and machine learning techniques the application of reduced models for inversion of atomic spectral data used to diagnose magnetic fields in a plasma will be examined. Two approaches are considered, (a) a reduction of the forward model where traditional inversion can be performed on the proxy model, and (b) a reduction of the direct inverse where parameters are a function of measured signal. The resulting inversion is sufficiently fast to be utilized in an online context for digital twinning, and ultimately real-time prediction, design, and control of plasma systems, such as tokamaks. These methods will be demonstrated on both simulated and experimentally measured data.
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.
Semen Mikhailenko, Alain Barbe,
High resolution infrared spectrum of 16O3: The 3600–4300 cm−1 range reinvestigated,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 244, Article 106823,
DOI: 10.1016/j.jqsrt.2019.106823, https://doi.org/10.1016/j.jqsrt.2019.106823.
Annotation
The spectral range from 3600 to 4300 cm−1 of ozone was reinvestigated, leading to a large improvement of the analysis of the strongest ν1+3ν3 band, visible in atmospheric spectra. Recent progress, particularly in the theoretical predictions and observation of the hot band 4ν3-ν3 has allowed identify the strong anharmonic resonance with the dark 3ν1+ν2 band. As the (310) state is also in interaction with the (211), it was necessary to include seven vibration states to correctly reproduce 3389 transitions with the root mean square deviation of 3.54 × 10−3 cm−1 for line positions and 1295 intensities within 8.6%. We report the Effective Hamiltonian parameters and the band transition moments with the corresponding statistics as well as two line lists of the vibration-rotation transitions, and associated figures of the comparisons between observed and calculated spectra. The first line list containing 15,731 transitions is directly obtained from the fitted parameters. In the second one, the calculated line positions were replaced by the observed ones, for the cases where the (νobs - νcalc) differences were larger than the experimental uncertainty. New improved information on the energy levels and transitions can be used to extend the non-LTE models of the atmospheric ozone towards the energy range above 3500 cm−1.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
M.Konefał, M.Słowiński, M.Zaborowski, R.Ciuryło, D.Lisak, P.Wcisło,
Analytical-function correction to the Hartmann–Tran profile for more reliable representation of the Dicke-narrowed molecular spectra,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106784,
DOI: 10.1016/j.jqsrt.2019.106784, https://doi.org/10.1016/j.jqsrt.2019.106784.
Annotation
The β-corrected Hartmann–Tran profile (HTP) constitutes an approximation of the partially correlated quadratic speed-dependent billiard-ball profile (SDBBP) easily applicable in calculations. We extend the approach originally developed for self-perturbed molecules [Wcisło et al. J. Quant. Spectrosc. Radiat. Transf. 177, 75–91 (2016)] to systems with a wide range of perturber-to-absorber mass ratios, including those relevant for atmospheric studies. This approach combines the computational simplicity of the HTP with the more physically justified rigid-sphere model for velocity-changing collisions. It is important for the analysis of high-resolution spectra influenced by the Dicke-narrowing effect. The β-corrected HTP enables high quality analytical representation of experimental spectra without incurring the high computational cost of more advanced line-shape models. This correction is directly applicable to any other line-shape model based on the hard-collision model for velocity-changing collisions.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
N.Stolarczyk, F.Thibault, H.Cybulski, H.Jóźwiak, G.Kowzan, B.Vispoel, I.E.Gordon, L.S.Rothman, R.R.Gamache, P.Wcisło,
Evaluation of different parameterizations of temperature dependences of the line-shape parameters based on ab initio calculations: Case study for the HITRAN database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 240, Article 106676,
DOI: 10.1016/j.jqsrt.2019.106676, https://doi.org/10.1016/j.jqsrt.2019.106676.
Annotation
Temperature dependences of molecular line-shape parameters are important for the spectroscopic studies of the atmospheres of the Earth and other planets. A number of analytical functions have been proposed as candidates that may approximate the actual temperature dependences of the line-shape parameters. In this article, we use our ab initio collisional line-shape calculations for several molecular systems to compare the four temperature ranges (4TR) representation, adopted in the HITRAN database [J. Quant. Spectrosc. Radiat. Transfer 2017;203:3] in 2016, with the double-power-law (DPL) representation. Besides the collisional broadening and shift parameters, we consider also the most important line-shape parameters beyond Voigt, i.e., the speed dependence of broadening and shift parameters, and real and imaginary parts of the complex Dicke parameter. We demonstrate that DPL gives better overall approximation of the temperature dependencies than 4TR. It should be emphasized that DPL requires fewer parameters and its structure is much simpler and more self-consistent than the structure of 4TR. We recommend the usage of DPL representation in HITRAN, and present DPL parametrization for Voigt and beyond-Voigt line profiles that will be adopted in the HITRAN database. We also discuss the problem of the Hartmann-Tran profile parametrization in which the correlation parameter, η, and frequency of the velocity-changing collisions parameter, νvc, diverges to infinity when collisional shift crosses zero; we recommend a simple solution for this problem.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
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.
H.T.Nguyen, N.H.Ngo, H.Tran,
Line-shape parameters and their temperature dependences predicted from molecular dynamics simulations for O2- and air-broadened CO2 lines,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106729,
DOI: 10.1016/j.jqsrt.2019.106729, https://doi.org/10.1016/j.jqsrt.2019.106729.
Annotation
Requantized classical molecular dynamics simulations (rCMDS) were performed for CO2 highly diluted in O2 at 200, 250, 296 and 350 K using a site-site intermolecular potential. The simulations were made for 0.5 atm of O2 pressure and for a large range of Doppler widths, covering near-Doppler regime to collisional-dominant regime. The Fourier-Laplace transform of the auto-correlation functions of the dipole moment, calculated by rCMDS, leads to the associated spectra of CO2 broadened by O2. Different effects of collisions between CO2 and O2 molecules are included in the simulated spectra. In order to determine the profile parameters of O2-broadened CO2 lines, the rCMDS-calculated spectra were fitted with the speed-dependent Nelkin–Ghatak profile associated with the first-order line mixing. The collisional line broadening coefficient, its speed dependence component, the Dicke narrowing and the first-order line-mixing parameters were retrieved for lines with J up to 50 and for all considered temperatures. The temperature dependences of these line-shape parameters were then deduced using the usual single power law. From results obtained in this work and those obtained for CO2 in N2 [Nguyen et al., J Chem Phys,149, 224301, 2018], the air-broadened line-shape parameters and their temperature dependences for CO2 lines were calculated and compared with literature data showing very good agreement.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
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Magdalena Konefał, Samir Kassi, Didier Mondelain, Alain Campargue,
High sensitivity spectroscopy of the O2 band at 1.27 µm: (I) pure O2 line parameters above 7920 cm−1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 241, Article 106653,
DOI: 10.1016/j.jqsrt.2019.106653, https://doi.org/10.1016/j.jqsrt.2019.106653.
Annotation
The atmospheric band of O2 near 1.27 µm plays an important role in determining the sounded air-mass from ground or space borne atmospheric spectra. This band consists of narrow absorption lines of the a 1Δg - X 3Σ-g (0-0) transitions superimposed to a much broader collision-induced absorption structure. The present contribution is part of a long standing project aiming to improve different aspects of the spectroscopy of this band by highly sensitive cavity ring down spectroscopy (CRDS).
In the present contribution, low pressure (5 and 10 Torr) spectra of pure O2 were recorded with unprecedented sensitivity in the 7920–8085 cm−1 interval (noise equivalent absorption, αmin, on the order of 10−12 cm−1) using an external cavity diode laser. About 170 lines including electric quadrupole transitions were accurately measured. The weakest lines have intensity on the order of 10−30 cm/molecule. The coupling of the CRDS spectrometer with a self-referenced frequency comb allows for an important gain on the accuracy of the line center determination. Detailed line profile analysis using the quadratic speed-dependent Nelkin-Ghatak profile was performed for a series of twelve lines recorded for pressures up to 150 Torr. In particular, the very weak self-pressure shifts (on the order of 10−3 cm−1/atm) could be determined for the first time. Line intensities with uncertainty of 1% are reported for lines with intensity larger than 10−28 cm/molecule. Accurate spectroscopic parameters of the a 1Δg(v = 0) upper level were fitted to the zero-pressure line centers. An rms value of 108 kHz (3.6 × 10−6 cm−1) is achieved for the (meas.-calc.) differences of the 16O2 a 1Δg(v = 0) upper level (Jmax= 37). Significant deviations compared to the HITRAN database are discussed.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
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D.D.Tran, H.Tran, S.Vasilchenko, S.Kassi, A.Campargue, D.Mondelain,
High sensitivity spectroscopy of the O2 band at 1.27 µm: (II) air-broadened line profile parameters,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 240, Article 106673,
DOI: 10.1016/j.jqsrt.2019.106673, https://doi.org/10.1016/j.jqsrt.2019.106673.
Annotation
A cavity ring down spectrometer referenced to a frequency comb is used to study the profile of air-broadened O2 lines of the 1.27 µm band. To this aim, spectra of O2 in dry air and in N2 with 2% relative abundance of O2 were measured, in the 7720–7920 cm−1 and 7868–7887 cm-1 spectral ranges, respectively. Spectra were recorded at room temperature and various pressures ranging from 50 to 700 Torr. Detailed line-profile analysis is reported for 85 transitions using the speed-dependent Nelkin-Ghatak model and a multi-spectrum treatment of the two series of spectra. Line mixing was found necessary to be taken into account in the analysis of lines in the region of the Q branch. The derived line parameters including the broadening and shifting coefficients, the speed-dependence components of the collisional line broadening and shifting, as well as the Dicke narrowing parameter are discussed and compared to literature data. In particular, the speed-dependence components of the collisional broadening are found to agree satisfactorily with predictions obtained by molecular dynamic simulations. This obtained set of line-shape parameters should allow for improved modeling of atmospheric spectra in the 1.27 µm spectral region.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
M. Toureille, S. Béguier, Tatyana Odintsova, M.Yu. Tretyakov, Olivier Pirali, A. Campargue, The O2 far-infrared absorption spectrum between 50 and 170 cm-1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106709,
DOI: 10.1016/j.jqsrt.2019.106709.
Annotation
The oxygen absorption spectrum in the 50–170 cm-1 spectral range is studied at the AILES beam line of the SOLEIL synchrotron with a Fourier transform spectrometer equipped with a 151-m multipass gas cell. The spectrum recorded at room temperature (23.15°C) with a pressure of 19.76 Torr is formed by weak pure rotational magnetic dipole transitions. Line parameters of 26 lines are derived and compared to literature values. In particular, measured line intensities confirm the 45 years-old previous values reported by Boreiko et al. (J. Quant. Spectrosc. Radiat. Transfer 32 (1984)109–117). The agreement with HITRAN intensities (within 1% level for the strongest lines) indicates that the 20% HITRAN error estimate was overly cautious: we show that the error is more likely within 2%.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
S.Makarov, Mikhail Yu.Tretyakov, Philip W.Rosenkranz,
Revision of the 60-GHz atmospheric oxygen absorption band models for practical use,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 243, Pages 10679,
DOI: 10.1016/j.jqsrt.2019.106798, https://doi.org/10.1016/j.jqsrt.2019.106798.
Annotation
Two models for millimeter-wave absorption by molecular oxygen in the air are updated. To derive the updated parameter set, earlier resonator spectrometer data are refined and recent data on the collisional parameters’ temperature behavior are taken into account. The updated models provide significantly better agreement between laboratory measurements and calculated absorption band profiles than their earlier versions. The predictive ability of the models is confirmed by new experimental data. The covariance matrix of empirical parameter uncertainties, together with absorption-calculation uncertainty, are evaluated for both updated models. Contributions of the various sources to the total calculation uncertainty are discussed.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Eamon K. Conway, Iouli E. Gordon, Aleksandra A. Kyuberis, Oleg Polyansky, Jonathan Tennyson, N.F. Zobov, Calculated line lists for H216O and H218O with extensive comparisons to theoretical and experimental sources including the HITRAN2016 database,
Physical Chemistry Chemical Physics, 2020, Volume 241, Article 106711,
DOI: 10.1016/j.jqsrt.2019.106711.
Annotation
New line lists are presented for the two most abundant water isotopologues; H216O and H218O. The H216O line list extends to 25710 cm-1 with intensity stabilities provided via ratios of calculated intensities obtained from two different semi-empirical potential energy surfaces. The line list for H218O extends to 20000 cm-1. The minimum intensity considered for all is cm-1 molecule at 296°K, assuming 100% abundance for each isotopologue. Fluctuation of calculated intensities caused by changes in the underlying potential energy are found to be significant, particularly for weak transitions. Direct comparisons are made against eighteen different sources of line intensities, both experimental and theoretical, many of which are used within the HITRAN2016 database. With some exceptions, there is excellent agreement between our line lists and the experimental intensities in HITRAN2016. In the infrared region, many H216O bands which exhibit intensity differences of 5–10% between to the most recent ’POKAZATEL’ line list (Polyansky et al., [Mon. Not. Roy. Astron. Soc. 480, 2597 (2018)] and observation, are now generally predicted to within 1%. For H218O, there are systematic differences in the strongest intensities calculated in this work versus those obtained from semi-empirical calculations. In the visible, computed cross sections show smaller residuals between our work and both HITRAN2016 and HITEMP2010 than POKAZATEL. While our line list accurately reproduces HITEMP2010 cross sections in the observed region, residuals produced from this comparison do however highlight the need to update line positions in the visible spectrum of HITEMP2010. These line lists will be used to update many transition intensities and line positions in the HITRAN2016 database.
PCCP publishes new, original research, covering the areas of physical chemistry, chemical physics and biophysical chemistry, and includes papers on:
biophysical chemistry, chemisorption and heterogeneous catalysis, clusters, colloid and interface science, computational chemistry and molecular dynamics, electrochemistry, energy transfer and relaxation processes, gas-phase kinetics and dynamics, laser-induced chemistry, liquids and solutions, materials science, molecular beam kinetics and spectroscopy, photochemistry and photophysics, physical chemistry of macromolecules and polymers, physisorption and chromatographic science, quantum chemistry and molecular structure, radiation chemistry, reactions in condensed phases, solid-state chemistry (microstructures and dynamics), spectroscopy of molecules and gas-phase complexes spectroscopy, statistical mechanics and quantum theory of the condensed phase, statistical mechanics of gaseous molecules and complexes, surface science, thermodynamics, zeolites and ion-exchange phenomena
The RSC is the largest organisation in Europe for advancing the chemical sciences. Supported by a worldwide network of members and an international publishing business, our activities span education, conferences, science policy and the promotion of chemistry to the public.
L. Troitsyna, Dudaryonok A.S., J. Buldyreva, N. Filippov, N.N. Lavrentieva,
Temperature dependence of CH3I self-broadening coefficients in the ν6 fundamental,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Article 106797,
DOI: 10.1016/j.jqsrt.2019.106797.
Annotation
Temperature dependence of methyl iodide self-broadening coefficients in the fundamental ν6 band is evaluated theoretically by the use of a semi-classical and a semi-empirical approaches in the range 200–400°K recommended for HITRAN. In the absence of not-room-temperature measurements, comparisons are performed solely between line-width sets computed by the two methods at some fixed temperatures. Traditional temperature exponents as well as parameters of the recently suggested double power law [JQSRT 2018;217:440-52] (going beyond the considered temperature range) are determined for (J, K)-lines with 0 ≤ J ≤ 70, K ≤ 20 requested by spectroscopic databases. Because of the negligible vibrational dependence, these data can be safely used for other perpendicular and parallel bands studied in atmospheric applications.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
C.Sydow, O.N.Ulenikov, E.S.Bekhtereva, O.V.Gromova, Zhou Xintong, P.A.Glushkov, C.Maul, S.Bauerecker,
Extended analysis of FTIR high resolution spectra of HD32S and HD34S in the region of the ν2 band: positions and strengths of individual lines,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 225, Pages 286-300,
DOI: 10.1016/j.jqsrt.2018.12.040, https://doi.org/10.1016/j.jqsrt.2018.12.040.
Annotation
The high resolution infrared spectra of deuterated hydrogen sulfide HDS were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zurich prototype ZP2001) and analyzed in the ν2 fundamental band region, 690–1510 cm-1. 2684 transitions with maximum values of the quantum numbers Jmax. = 25 and Kamax. = 17 were assigned in the experimental spectra to the ν2 band (compared to Jmax. = 22 and K = 10amax. in the preceding analogous studies) of HD32S. On this basis, 415 upper ro–vibrational energies were obtained, which were used then in the weighted fit of the Watson Hamiltonian parameters. 33 parameters obtained from the fit reproduce the 415 initial energy values with a root mean square deviation drms=1.1*10-4 cm-1. An analysis of 418 experimental ro–vibrational line intensities of the ν2 band of HD32S was made using the Hartmann–Tran profile of individual lines, and results were applied in the fit of parameters of the effective dipole moment operator. Isotopic relations for the dipole moment parameters were derived and used for the fit procedure. The obtained ”model” parameters reproduce the initial line strengths with the drms=4.7%. A list of 2684 experimental transitions of HDS is generated together with the presentation of their individual line strengths predicted on the basis of the obtained effective dipole moment parameters. An analogous analysis was fulfilled for the ν2 band of the HD34S isotopologue.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Oleg Ulenikov, E. S. Bekhtereva, Olga V. Gromova, N.I. Raspopova, C. Sydow, S. Bauerecker,
Extended analysis of the ν3 band of HD32S: Line positions, energies, and line strengths,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 230, Pages 131-141,
DOI: 10.1016/j.jqsrt.2019.04.005.
Annotation
The HD³²S high resolution infrared spectrum was recorded and analyzed in the ν3 fundamental band region (2000–3000 cm−1) with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zurich prototype ZP2001). 1533 transitions (about 3.4 times more compared to 446 transitions in earlier studies) were assigned to the ν 3 band in the experimental spectra. For the first time, an analysis of the line strengths of this band was made and effective dipole moment parameters were obtained. A special analysis was performed with the goal to obtain the partial pressures of all components (HDS, D2S, H2S, H2O, D2O, HDO, CO2 ) presented in the sample. A line list of the transitions and strengths of the ν 3 band has been generated.
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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.
Chang, J., Guo, L., Wang, R., Mou, J., Ren, H., Ma, J., Guo, H.,
Absorption spectra of acetylene, vinylidene, and their deuterated isotopologues on ab initio potential energy and dipole moment surfaces,
Journal of Physical Chemistry, A, 2019, Volume 123, Article 4232-4240,
DOI: 10.1021/acs.jpca.9b02662, https://doi.org/10.1021/acs.jpca.9b02662.
Annotation
The absorption spectra of acetylene (HCCH) and vinylidene (H2CC) as well as their deuterated isotopologues are investigated theoretically on a near spectroscopically accurate full-dimensional potential energy surface reported in an earlier publication, using dipole moment surfaces reported in this work, which are constructed with a neural network method from a large number of ab initio data points. These global surfaces cover not only the deep acetylene well but also the vinylidene well, as well as the transition region between the two isomers. The agreement with available experimental data for acetylene is excellent, validating both the potential energy surface and the dipole moment surfaces. The infrared spectra of vinylidene and its deuterated isotopologues are predicted. The potential and dipole moment surfaces lay the foundation for future spectroscopic studies of the acetylene–vinylidene isomerization involving large-amplitude motions.
Publishing research on dynamics; clusters; excited states; kinetics; spectroscopy; atmospheric, environmental and green chemistry; molecular structure; quantum chemistry; and general theory.
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.
Dinelli, B. M., López-Puertas, M., Fabiano, F., Adriani, A., Moriconi, M. L., Funke, B., García-Comas, M., Oliva, F., D'Aversa, E., Filacchione, G.,
Climatology of CH4, HCN and C2H2 in Titan's upper atmosphere from Cassini/VIMS observations,
Icarus, 2019, Volume 331, Pages 83-97,
DOI: 10.1016/j.icarus.2019.04.026, https://doi.org/10.1016/j.icarus.2019.04.026.
Annotation
The Visual and Infrared Mapping Spectrometer (VIMS) measurements of non-Local Thermodinamic Equilibrium (non-LTE) emissions of CH4, HCN and C2H2 in the near-infrared represent a dataset with unique coverage to study Titan's upper atmosphere in the altitude range from 500 to 1000 km. This region is the key to a better understanding of the middle atmosphere circulation. The assessment of the latitudinal and seasonal variations in the distributions of HCN and C2H2 could give important hints about it and complement the Composite InfraRed Spectrometer (CIRS) observations, that target the atmosphere below 500 km. The measurement of CH4 and HCN above 900 km can also help in understanding the Ion and Neutral Mass Spectrometer (INMS) observations near and above 1000 km. We have analysed the VIMS daytime spectra in the 2.9–3.4 μm region measured from 2004 to 2012 that span from the mid-northern winter through mid-northern spring Titan seasons. The measurements exhibit very strong non-LTE emissions of CH4, HCN and C2H2. Non-LTE vibrational temperatures have been calculated for the emitting levels of the three molecules, and have been used in the inversion of their abundances in the 500–1100 km region. The retrieved abundances have been averaged in latitudinal bins and in two seasons: north hemisphere winter (2004–2009) and north hemisphere early spring (2010−2012). The C2H2 average profile, retrieved for the first time from VIMS measurements, shows good agreement with UltraViolet Imaging Spectrograph (UVIS) measurements below 850 km, while higher values are found above that altitude. The HCN volume mixing ratio (VMR) shows an enhancement at the north pole during winter at all altitudes (from ∼700 km up to near 1000 km) and at the north and south poles during spring below 900 km. Also, the average C2H2 abundance is larger at both poles during spring below 800 km, while no significant variation is seen during winter. For CH4 we found enhancements above 800 km at the north pole during winter and at both poles during spring. Our results suggest that the middle atmosphere circulation on Titan extends well above the 500 km level, up to 750–800 km or even higher if we assume that the CH4 concentration above 800 km is mainly controlled by the circulation. The behavior of CH4 at the winter pole above 800 km is in line with the strong zonal winds suggested to explain INMS observations, although it can also be explained by the slower photo-dissociation occurring during polar winter. Despite the poor statistic at the polar regions, our results represent a unique dataset that could help to improve our understanding of Titan's atmosphere above 500 km.
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.
Oleg Lyulin, Semen Vasilchenko, Didier Mondelain, Alain Campargue,
The CRDS spectrum of acetylene near 1.73 µm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 234, Pages 147-158,
DOI: 10.1016/j.jqsrt.2019.04.006, https://doi.org/10.1016/j.jqsrt.2019.04.006.
Annotation
The high-resolution absorption spectrum of acetylene has been recorded at room temperature by high sensitivity cavity ring down spectroscopy (CRDS) in the 5693–5882 cm–1 region. The noise level of the recordings corresponds to a typical minimum detectable absorption, αmin, below 10-10 cm−1. The positions and intensities of about 4000 lines were determined and analyzed together with about 3900 lines left unassigned in a previous CRDS study in the 5850–6340 cm−1 region. In total, about 2620 12C2H2 and 250 12C13CH2 absorption lines are assigned in the present work, most of them being newly reported. The 12C2H2 lines belong to 53 bands and include 24 bands newly identified or improved in the region of the previous study. Altogether, 107 bands in the entire 5693–6340 cm−1 while the HITRAN database provides line parameters of only nine 12C2H2 bands in the same region. The lines of 12C13CH2 in normal abundance (2.2%) belong to eight bands whose intensities are reported for the first time. Spectroscopic parameters of the upper vibrational levels were derived from standard band-by-band fits of the line positions (typical rms values of the (obs.-calc.) deviations are better than 0.002 cm–1). The vibrational transition dipole moment squared and Herman–Wallis coefficients of each band were derived from a fit of the measured intensity values. A recommended line list is provided for the bands newly assigned with positions calculated using empirical spectroscopic parameters of the lower and upper energy vibrational levels and intensities computed using the derived Herman–Wallis coefficients. As a result, the constructed line list includes a total of 4471 transitions belonging to 53 bands of 12C2H2 and 8 bands of 12C13CH2. This list of acetylene transitions above 5693 cm−1 extends to lower energy and completes our empirical spectroscopic database for acetylene in the 5850–9415 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.
Nürnberg, J., Alfieri, C. G. E., Chen, Z., Waldburger, D., Picqué, N., Keller, U.,
An unstabilized femtosecond semiconductor laser for dual-comb spectroscopy of acetylene,
Optics Express, 2019, Volume 27, Pages 3190-3199,
DOI: 10.1364/OE.27.003190, https://doi.org/10.1364/OE.27.003190.
Annotation
Dual-comb systems based on two optical frequency combs of slightly different line spacing emerge as powerful tools in spectroscopy and interferometry. Semiconductor lasers have a high impact in continuous-wave tunable laser spectroscopy. Here we demonstrate the first dual-comb interferometer based on a single femtosecond semiconductor laser: a dual-comb modelocked optically pumped external-cavity surface-emitting laser (MIXSEL) ideally suited for a 1 to 10 GHz comb spacing. At a center wavelength of 1.03 µm (9709 cm−1) we measured acetylene gas transmittance with a resolution of 2.7 GHz in 100 ms with residual errors of less than 3% using thousand comb lines without aliasing effects.
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.
Di Sarno, V., Aiello, R., De Rosa, M., Ricciardi, I., Mosca, S., Notariale, G., De Natale, P., Santamaria, L., Maddaloni, P.,
Lamb-dip spectroscopy of buffer-gas-cooled molecules,
Optica, 2019, Volume 6, Pages 436-441,
DOI: 10.1364/OPTICA.6.000436, https://doi.org/10.1364/OPTICA.6.000436.
Annotation
Nowadays, buffer-gas cooling represents an invaluable option to produce cold stable molecules, both in view of secondary cooling/trapping strategies towards the achievement of quantum degeneracy and for fundamental studies of complex molecules. From this follows a demand to establish a pool of specialized, increasingly precise spectroscopic interrogation techniques. Here, we demonstrate a general approach to Lamb-dip ro-vibrational spectroscopy of buffer-gas-cooled molecules. The saturation intensity of the selected molecular transition is achieved by coupling the probe laser to a high-finesse optical cavity surrounding the cold sample. A cavity ring-down technique is then implemented to perform saturation sub-Doppler measurements as the buffer (He) and molecular gas flux are varied. As an example, the (𝜈1+𝜈3) R(1) ro-vibrational line in a 20 Kelvin acetylene sample is addressed. By referencing the probe laser to a Rb/GPS clock, the corresponding line-center frequency as well as the self and foreign (i.e., due to the buffer gas) collisional broadening coefficients are absolutely determined. Our approach represents an important step towards the development of a novel method to perform ultra-precise ro-vibrational spectroscopy on an extremely wide range of cold molecules. In this respect, we finally discuss a number of relevant upgrades underway in the experimental setup to considerably improve the ultimate spectroscopic performance.
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.
, 
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) of CaOH. A comprehensive analysis of the published spectroscopic literature on this system has allowed 1955 energy levels to be determined from 3204 rovibronic experimental transitions, all with unique quantum number labeling and measurement uncertainties. The data set covers rotational excitation up to J = 62.5 for molecular states below 29,000 cm−1. The analysis was performed using the Measured Active Rotational-Vibrational Energy Levels algorithm, which is a robust procedure based on the theory of spectroscopic networks. The data set provided will significantly aid future interstellar, circumstellar, and atmospheric detections of CaOH, as well as assist in the design of efficient laser cooling schemes in ultracold molecule research and precision tests of fundamental physics.