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, Pages 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, Pages 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.
Roland Tóbiá, Tibor Furtenbacher, Jonathan Tennyson, Attila G. Császár,
Accurate empirical rovibrational energies and transitions of H216O,
Physical Chemistry Chemical Physics, 2019, Volume 21, Pages 3473-3495,
DOI: 10.1039/c8cp05169k.
Annotation
Several significant improvements are proposed to the computational molecular spectroscopy protocol MARVEL (Measured Active Rotational–Vibrational Energy Levels) facilitating the inversion of a large set of measured rovibrational transitions to energy levels. The most important algorithmic changes include the use of groups of transitions, blocked by their estimated experimental (source segment) uncertainties, an inversion and weighted least-squares refinement procedure based on sequential addition of blocks of decreasing accuracy, the introduction of spectroscopic cycles into the refinement process, automated recalibration, synchronization of the combination difference relations to reduce residual uncertainties in the resulting dataset of empirical (MARVEL) energy levels, and improved classification of the lines and energy levels based on their accuracy and dependability. The resulting protocol, through handling a large number of measurements of similar accuracy, retains, or even improves upon, the best reported uncertainties of the spectroscopic transitions employed. To show its advantages, the extended MARVEL protocol is applied for the analysis of the complete set of highly accurate H216O transition measurements. As a result, almost 300 highly accurate energy levels of H216O are reported in the energy range of 0–6000 cm−1. Out of the 15 vibrational bands involved in accurately measured rovibrational transitions, the following three have definitely highly accurate empirical rovibrational energies of 8–10 digits of accuracy: (v1v2v3) = (0 0 0), (0 1 0), and (0 2 0), where v1, v2, and v3 stand for the symmetric stretch, bend, and antisymmetric stretch vibrational quantum numbers. The dataset of experimental rovibrational transitions and empirical rovibrational energy levels assembled during this study, both with improved uncertainties, is considerably larger and more accurate than the best previous datasets.
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.
Olga V.Naumenko and Elena R.Polovtseva,
FTIR spectrum of hydrogen sulfide between 9995 and 10,310 cm−1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 236, Pages 106604,
DOI: 10.1016/j.jqsrt.2019.106604, https://doi.org/10.1016/j.jqsrt.2019.106604.
Annotation
Fourier transform absorption spectrum of H2S molecule in the 9995 – 10,310 cm−1 spectral region from [Bykov A, Naumenko O, Smirnov M, Sinitsa L, Brown L, Crisp J, Crisp D. Can. J. Phys 1994; 72:989] has been theoretically assigned and modeled in the frame of the effective Hamiltonian approach. A set of 205 experimental energy levels has been derived for the (004) and (103) vibrational states at 10,188.303 and 10,194.445 cm−1, respectively. These levels have been reproduced with the root mean square deviation of 0.004 cm−1 by the fitting of 28 parameters of the Watson-type rotational Hamiltonian, as well as resonance parameters accounting for the Coriolis- and Fermi- type resonance interactions between (004) and (103) “bright” states, and (400) “dark” state at 10,292.536 cm−1. Detailed comparison of the experimental line position and intensities with recent variational calculations is presented.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Oleg Ulenikov, E. S. Bekhtereva, Olga V. Gromova, F. Zhang, Christof Maul, C. Sydow, Sigurd Bauerecker, Extended FTIR high resolution analysis of hydrogen sulfide in the region of the second hexad: line positions and ro–vibrational energies of H2MS ( M = 32, 33, 34),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 233, Pages 29-34,
DOI: 10.1016/j.jqsrt.2019.106710.
Annotation
The high resolution infrared spectra of hydrogen sulfide H232S were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zürich prototype ZP2001) and analyzed in the region of 5650–6660 cm-1 where six interacting bands (2v1+v2, v1+v2+v3, v1+3v2, 3v2+v3, 5ν2 and v2+2v3) of the second hexade are located. 2452 transitions with maximum values of the quantum numbers Jmax = 18/19/13/14/14/11 and Kmaxa= 10/11/8/11/7/5 were assigned in the experimental spectra to the 2v1+v2, v1+v2+v3, v1+3v2, 3v2+v3, 5ν2 and v2+2v3 and bands. On this basis, 194/216/108/104/90/9 upper ro–vibrational energies (more than 1.4 times higher number of both transitions and upper energy values compared to the preceding studies) were obtained for the upper vibrational states (210), (111), (130), (031), (050) and (012). These data were used in the weighted fit of the Watson Hamiltonian parameters. The 172 parameters obtained from the fit reproduce the 721 initial energy values of six vibrational states (2452 transitions) with the root mean square deviation drms=7.1*10-4 cm-1. The 534 transitions belonging to the 2v1+v2 and v1+v2+v3 bands of H232S (197 upper energy values; about 1.5 times higher number for the v1+v2+v3 band and more than two times higher number for the 2v1+v2 band) were recorded and analysed. For the first time, 177 transitions (70 upper energy values) were assigned to the v1+v2+v3 band of H232S.
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. Regalia, E. Cousin, Robert Gamache, Bastien Vispoel, S. Robert, X. Thomas,
Laboratory measurements and calculations of line shape parameters of the H2O-CO2 collision system,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 231, Pages 126-135,
DOI: 10.1016/j.jqsrt.2019.04.012.
Annotation
For decades, the remote sensing measurements have been made in planetary atmospheres in the Solar System and beyond. As the performance of the space instruments improves, the atmospheric science community is more and more in need of accurate spectroscopic data. The current databases offer some parameters for non-Earth atmospheres but are far from complete for all situations. For example, measured H2O line parameters in CO2-rich atmospheres such as Mars and Venus are missing while they are of prime importance to learn about the evolution of the atmospheres. New Fourier Transform Spectrometer spectra were recorded respectively around 2.7 and 6 µm, using a Connes’ type FT spectrometer built in Reims. The spectra were analysed using a multispectrum fitting procedure to obtain the line-shape parameters of H2O broadened by CO2. Modified Complex Robert-Bonamy calculations of the half-width, line shift, and their temperature dependence were made in the spectral region from 1300 to 5000 cm−1. The measurements and calculations are presented and compared with data available in the literature.
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. S. Vasilchenko, Ha Tran, D. Mondelain, S. Kassi, A. Campargue,
Accurate absorption spectroscopy of water vapor near 1.64 µm in support of the MEthane Remote LIdar missioN (MERLIN),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 235, Pages 332-342,
DOI: 10.1016/j.jqsrt.2019.06.027.
Annotation
The MERLIN mission (MEthane Remote LIdar missioN) is a space mission dedicated to the methane atmospheric retrieval based on absorption LIDAR measurements at nadir. The methane columns will be obtained by difference between the LIDAR signal at the on-line wavelength corresponding to the R(6) manifold of the 2ν3 band of methane at 6077 cm−1 and the off-line signal at a wavenumber about 1 cm−1 below. As atmospheric water vapor lines may affect the methane retrievals, the present study is dedicated to a detailed laboratory characterization of the interfering water vapor absorption in the targeted region. To this aim, high sensitivity absorption spectra of pure water vapor and water vapor in air are recorded at room temperature using a cavity ring down spectrometer (CRDS) assisted by self-referenced frequency comb. The CRDS recordings cover the 6071.4-6080.0 cm−1 interval with a noise equivalent absorption, αmin, on the order of 5×10−11 cm−1 for a 10−3 cm−1 sampling of the spectra. The measured pure and air-broadened spectra are analyzed using the Nelkin-Ghatak (NG) or the speed-dependent Nelkin-Ghatak (sdNG) profiles. A multi-spectrum fitting procedure in which spectra recorded at different pressures (between 0.7 and 12 Torr for pure water vapor and between 100 and 700 Torr for H2O in air) are simultaneously adjusted, is used to retrieve the spectroscopic parameters. Accurate line parameters including self- and air-pressure shifts, self- and air-broadenings, Dicke narrowing and the speed-dependent coefficients are determined for most of the lines with intensity larger than 10−28 cm/molecule at 296 K. The list is complemented with literature data (in particular from the HITRAN database) to be complete down to a 10−29 cm/molecule intensity cut-off. The obtained spectroscopic results are discussed in comparison with literature 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.
V.I. Starikov, T.M. Petrova, A.M. Solodov, A.A. Solodov, V.M. Deichuli,
Study of the H2O dipole moment and polarisability vibrational dependence by the analysis of rovibrational line shifts,
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, Volume 210, Pages 275-280,
DOI: 10.1016/j.saa.2018.11.032, https://doi.org/10.1016/j.saa.2018.11.032.
Annotation
The study of the H2O dipole moment μ and polarisability α vibrational dependence is based on the comparison of experimental and calculated line shifts induced by argon, nitrogen, and air pressure in different H2O vibrational bands. Obtained dependence α on the stretching vibrations is in good agreement with the existing ab initio calculations in the literature, but the dependence α on the bending vibration is quite different. To clarify the dependence of μ and α on the bending vibration, the shifts of selected H2O lines of the 4ν2, 5ν2, and 6ν2 bands induced by argon, hydrogen and helium pressure are measured with the help of a Bruker IFS HR 125 spectrometer at room temperature with a spectral resolution of 0.01 cm−1. The comparison of experimental and calculated results with different values of μ and α line shifts is given.
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is a well-established platform for scientific exchange among molecular spectroscopists. The journal aims to publish papers dealing with novel experimental and/or theoretical aspects of molecular and biomolecular spectroscopy. The focus is on fundamental papers that advance the understanding of molecular and biomolecular structure, function, dynamics and interaction with the help of molecular spectroscopy. This includes innovations on the technical side of molecular spectroscopy and on new theoretical approaches for the quantitative calculation and modeling of spectra, as well as highly innovative biomedical spectroscopic techniques with possible applications. From the broad range of spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on the coupling of electron or nuclear magnetic moments.
The journal particularly welcomes manuscripts dealing with:
fundamental aspects of bioanalytical, biomedical, environmental, and atmospheric measurements
novel experimental techniques of molecular spectroscopy (such as surface spectroscopy, non-linear optics, hole-burning spectroscopy, single-molecule studies with new insights, spectroscopy beyond diffraction limit, etc.)
novel theoretical aspects (such as ab-initio theory, modelling of vibrational spectra, etc.)
novel applications in chemistry and photochemistry (such as reaction mechanisms, characterization of intermediates, and ultrafast dynamics, etc.)
methodic advances in chemometric studies based on electronic or vibrational spectroscopy
Criteria for publication in SAA are topicality, novelty, uniqueness, and outstanding quality. Manuscripts describing routine use or minor extensions or modifications of established and/or published methodologies (e.g. standard absorption, emission or scattering measurements; standard chemometry; FRET) are not appropriate for the journal. In addition, manuscripts describing analytical procedures that use established spectroscopic techniques, such as the quantitative determination of pharmaceutical compounds with optical techniques or the characterization of compounds with optical techniques in the course of a chemical or biochemical synthesis, will not be accepted for publication, even if they appear new or improved with respect to procedures previously used.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Tibor Furtenbacher, Mátyás Horváth, Dávid Koller, Panna Sólyom, Anna Balogh, István Balogh, Attila G. Császár,
MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra and Definitive Ideal-Gas Thermochemistry of the 16O2 Molecule,
Journal of Physical and Chemical Reference Data, 2019, Volume 48, Issue 2, Pages 023101,
DOI: 10.1063/1.5083135.
Annotation
Accurate, empirical rovibronic energy levels, with associated uncertainties, are determined for the lowest seven electronic states of the ¹⁶O2 molecule using the MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm. After careful analysis and validation of 30 671 rovibronic transitions (including 24 376 measured and 6295 artificial transitions), collected from 91 publications, 4279 empirical rovibronic energy levels are determined. The highly accurate empirical (MARVEL) energy database is then augmented with rovibronic energies obtained from accurate effective Hamiltonians for the lowest six electronic states, establishing a hybrid database containing 15 946 rovibronic energy levels. Based on this hybrid database, complete up to the first dissociation limit, 41 260 cm⁻¹, an accurate temperature-dependent ideal-gas partition function, Qint(T), and some related thermochemical functions [isobaric heat capacity, Cpo(T), entropy, So(T), and (absolute) enthalpy, Ho(T)] are derived for ¹⁶O2 employing the direct-summation technique. All thermochemical functions are reported, in 1 K increments up to 5000 K, in the supplementary material to this paper.
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.
E. Raddaoui, L. Troitsyna, Dudaryonok Anna S., P. Soulard, M. Guinet, Hassen Aroui, J. Buldyreva, N.N. Lavrentieva, D. Jacquemart,
Line parameters measurements and modeling for the ν6 band of CH3I: A complete line list for atmospheric databases,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 232, Pages 165-179,
DOI: 10.1016/j.jqsrt.2019.04.036.
Annotation
The present work is dedicated to the ν6 band of 12CH3I with the aim of generating a complete line list for databases. High resolution Fourier transform spectra have been recorded in MONARIS and a multispectrum fitting procedure using Voigt profile has been applied to retrieve line positions, intensities, and self-broadening coefficients for around 1200 transitions of the ν6 band between 854 and 963 cm−1. Rotational dependences of transition dipole moment squared and self-widths have been studied and empirically modeled. Line positions are retrieved with accuracy equal to 4.10−4 cm−1. The accuracy of line intensities and self-widths measurements is estimated between 5 and 10 %. Theoretical estimates of CH3I self-broadening coefficients for large ranges of rotational quantum numbers (0 ≤ J ≤ 70, 0 ≤ K ≤ 20) are also provided in the frame of a semi-classical approach with exact trajectories and of a semi-empirical method including a correction factor to the Anderson-type line-width expression. Comparisons of our results with the data previously published in the literature are presented and discussed. A complete line list of 5787 transitions is generated. Available as supplementary material, this line list can be used for spectroscopic databases and atmospheric or industrial detection of CH3I.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Yolanda Gil, Mary Hill, John Horel, Leslie Hsu, Jim Kinter, Craig Knoblock, David Krum, Vipin Kumar, Pierre Lermusiaux, Yan Liu, Chris North, Suzanne A. Pierce, Victor Pankratius, Shanan E Peters, Beth Plale, Allen Pope, Sai Ravela, Juan Mario Restrepo, Aaron Ridley, Hanan Samet, Shashi Shekhar, Hassan A. Babaie, Arindam Banerjee, Kirk Borne, Gary Bust, Imme Ebert-Uphoff, Carla Gomes,
Intelligent systems for geosciences: an essential research agenda,
Communications of the ACM, 2019, Volume 62, Issue 1, Pages 76-84,
DOI: 10.1145/3192335.
Annotation
MANY ASPECTS OF geosciences pose novel problems for intelligent systems research. Geoscience data is challenging because it tends to be uncertain, intermittent, sparse, multiresolution, and multiscale. Geosciences processes and objects often have amorphous spatiotemporal boundaries. The lack of ground truth makes model evaluation, testing, and comparison difficult. Overcoming these challenges requires breakthroughs that would significantly transform intelligent systems, while greatly benefitting the geosciences in turn. Although there have been significant and beneficial interactions between the intelligent systems and geosciences communities,4,12 the potential for synergistic research in intelligent systems for geosciences is largely untapped. A recently launched Research Coordination Network on Intelligent Systems for Geosciences followed a workshop at the National Science Foundation on this topic.1 This expanding network builds on the momentum of the NSF EarthCube initiative for geosciences, and is driven by practical problems in Earth, ocean, atmospheric, polar, and geospace sciences.11 Based on discussions and activities within this network, this article presents a research agenda for intelligent systems inspired by geosciences challenges.
Geosciences research aims to understand the Earth as a system of complex highly interactive natural processes and their interactions with human activities. Current approaches have fundamental shortcomings given the complexity of geosciences data. First, using data alone is insufficient to create models of the very complex phenomena under study so prior theories need to be taken into account. Second, data collection can be most effective if steered using knowledge about existing models to focus on data that will make a difference. Third, to combine disparate data and models across disciplines requires capturing and reasoning about extensive qualifications and context to enable their integration. These are all illustrations of the need for knowledge-rich intelligent systems that incorporate significant amounts of geosciences knowledge.
The article begins with an overview of research challenges in geosciences. It then presents a research agenda and vision for intelligent system to address those challenges. It concludes with an overview of ongoing activities in the newly formed research network of intelligent systems for geosciences that is fostering a community to pursue this interdisciplinary research agenda.
The pace of geosciences investigations today can hardly keep up with the urgency presented by societal needs to manage natural resources, respond to geohazards, and understand the longterm effects of human activities on the planet.6–11 In addition, recent unprecedented increases in data availability together with a stronger emphasis on societal drivers emphasize the need for research that crosses over traditional knowledge boundaries. Different disciplines in geosciences are facing these challenges from different motivations and perspectives: Forecasting rates of sea level change in polar ice shelves: Polar scientists, along with atmospheric and ocean scientists, face an urgent need to understand sea level rise around the globe. Ice-shelf environments represent extreme environments for sampling and sensing. Current efforts to collect sensed data are limited and use tethered robots with traditional sampling frequency and collection limitations. The ability to collect extensive data about conditions at or near the ice shelves will inform our understanding about changes in ocean circulation patterns, as well as feedbacks with wind circulation. New research on intelligent sensors would support selective data collection, onboard data analysis, and adaptive sensor steering. New submersible robotic platforms could detect and respond to interesting situations while adjusting sensing frequencies that could be triggered depending on the data being collected in real time. Unlock deep Earth time: Earth scientists focus on understanding the dynamics of the Earth, including the interior of the Earth or deep Earth (such as tectonics, seismology, magnetic or gravity fields, and volcanic activity) and the near-surface Earth (such as the hydrologic cycle, the carbon cycle, the food production cycle, and the energy cycle). While collecting data from the field is done by individuals in select locations, the problems under consideration cover spatially vast regions of the planet. Moreover, scientists have been collecting data at different times in different places and reporting results in separate repositories and often unconnected publications. This has resulted in a poorly connected collection of information that makes wide-area analyses extremely difficult and is impossible to reproduce. Earth systems are integrated, but current geoscience data and models are not. To unravel significant questions about topics, such as Deep Earth Time, geoscientists need intelligent systems to efficiently integrate data from disparate locations, data types, and collection efforts within a wide area. Predict critical atmosphere and geospace events: Atmospheric and geospace science research aims to improve understanding of the Earth’s atmosphere and its interdependencies with all of the other Earth components, and to understand the important physical dynamics, relationships, and coupling between the incident solar wind stream, and the magnetosphere, ionosphere, and thermosphere of the Earth. Atmospheric research investigates phenomena operating from planetary to micro spatial scales and from millennia to microseconds. Although the data collected is very large, it is miniscule given the complexity of the phenomena under study. Therefore, the data available must be augmented with knowledge about physical laws underlying the phenomena in order to generate effective models. Detect ocean-land-atmosphere-ice interactions: Our ability to understand the Earth system is heavily dependent on our ability to integrate geoscience models across time, space, and discipline. This requires sophisticated approaches that support composition and discover structure, diagnose, and compensate for compound model errors and uncertainties, and generate rich visualizations of multidimensional information that take into account a scientist’s context.
The accompanying figure illustrates intelligent systems research directions inspired by these geoscience challenges, organized at various scales. Studying the Earth as a system requires fundamentally new capabilities to collect data where and when it matters, to integrate isolated observations into broader studies, to create models in the absence of comprehensive data, and to synthesize models from multiple disciplines and scales. Advances in intelligent systems to develop more robust sensor platforms, more effective information integration, more capable machine learning algorithms, and intelligent interactive environments have the potential to significantly transform geosciences research practices and expand the nature of the problems under study.
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Stocks, K.I., Schramski, S., Virapongse, A. and Kempler, L. , Geoscientists’ Perspectives on Cyberinfrastructure Needs: A Collection of User Scenarios,
Data Science Journal, 2019, Volume 18, Issue 1, Pages 21,
DOI: 10.5334/dsj-2019-021, http://doi.org/10.5334/dsj-2019-021.
Annotation
Cyberinfrastructure (CI) is a standard tool in the geosciences, but the creation of successful CI remains difficult, and expensive projects can have significant consequences for scientific communities if they do not result in success. In this paper, we present an effort to solicit feedback on cyberinfrastructure needs from a broad community of geoscientists by means of user scenarios to inform the National Science Foundation’s (NSF) EarthCube program. The method for the user scenarios was semi-structured interviews, a total of 50 of which were collected from a broad range of scientists and analyzed. A wide variety of challenges were identified, with the most commonly articulated challenges being an inability to find data of interest in an online repository, the heterogeneity of data and metadata, the lack of needed software (which in turn drove redundant development of needed software in multiple groups), and insufficient or unstable funding for long-term cyberinfrastructure. While the user scenarios do not provide formal requirements in the software engineering sense, they do provide expressions of user challenges that, in many cases, are sufficiently detailed to inform high-level requirement development.
The CODATA Data Science Journal is a peer-reviewed, open access, electronic journal, publishing papers on the management, dissemination, use and reuse of research data and databases across all research domains, including science, technology, the humanities and the arts. The scope of the journal includes descriptions of data systems, their implementations and their publication, applications, infrastructures, software, legal, reproducibility and transparency issues, the availability and usability of complex datasets, and with a particular focus on the principles, policies and practices for open data.
All data is in scope, whether born digital or converted from other sources.
Focus and Scope
Talk of a ‘data revolution’ is not hyperbole. Recent decades have seen an unprecedented explosion in the human capacity to acquire, store and manipulate data and information. It is a world historical event involving a revolution in knowledge creation, communication and utilisation as profound as and more pervasive than that associated with Gutenberg’s invention of the printing press. These developments involve profound transformations in the conduct of research. It raises issues that affect science policy, the conduct and methods of research and the data systems, standards and infrastructure that are integral to research. The evidence-based study of these things is Data Science.
The Data Science Journal is dedicated to the advancement of data science and its application in policies, practices and management as Open Data to ensure that data are used in the most effective and efficient way in promoting knowledge and learning. It is a peer-reviewed, open access, electronic journal that is relevant to the whole range of computational, natural and social science and the humanities. The scope of the journal includes descriptions of data systems, their implementations and their publication, applications, infrastructures, software, legal, reproducibility and transparency issues, the availability and usability of complex datasets, and with a particular focus on the principles, policies and practices for data.
All data is in scope, whether born digital or converted from other sources, and all research disciplines are covered. Data is a cross-domain, cross-discipline topic, with common issues, regardless of the domain it serves. The Data Science Journal publishes a variety of article types (research papers, practice papers, review articles and essays). The Data Science Journal also publishes data articles, describing datasets or data compilations, if the potential for reuse of the data is significant or if considerable efforts were required in compilation. Similarly, the Data Science Journal also publishes descriptions of online simulation, database, and other experiments, partnering with digital repositories on ‘meta articles’ or ‘overlay articles’, which link to and allow visualisation of the data, thereby adding an entirely new dimension to the communication and exchange of data research results and educational materials.
Publication Frequency
The journal is published online as a continuous volume and issue throughout the year. Articles are made available as soon as they are ready to ensure that there are no unnecessary delays in getting content publically available.
Special collections of articles are welcomed and will be published as part of the normal issue, but also within a separate collection page.
Open Access Policy
This journal provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge.
Authors of articles publishedremain the copyright holders and grant third parties the right to use, reproduce, and share the article according to the Creative Commons license agreement.
Archiving Policy
The journal’s publisher, Ubiquity Press, focuses on making content discoverable and accessible through indexing services. Content is also archived around the world to ensure long-term availability.
Ubiquity Press journals are indexed by the following services:
To ensure permanency of all publications, this journal also utilises CLOCKSS, and LOCKSS archiving systems to create permanent archives for the purposes of preservation and restoration.
If the journal is not indexed by your preferred service, please let us know by emailing support@ubiquitypress.com or alternatively by making an indexing request directly with the service.
Publication Ethics
Data Science Journal welcomes suggestions for special issues or conference proceedings focusing on specific topics within the journal's scope. For more information about publishing a special issue with us, please contact the Editor-in-Chief, Sarah Callaghan.
The Editors have committed to maintaining high editorial standards through rigorous peer review and strict ethical policies. The Editors follow the COPE code of conduct and refer to COPE for guidance as appropriate. The journal and the publisher ensure that advertising and commercial interests do not impact or influence editorial decisions.
Special Issues
Data Science Journal welcomes suggestions for special issues or conference proceedings focusing on specific topics within the journal's scope. For more information about publishing a special issue with us, please contact the Editor-in-Chief, Sarah Callaghan.
Ubiquity Press is an open access publisher of peer-reviewed academic journals, books and data. We operate a highly cost-efficient model that makes quality open access publishing affordable for everyone.
We also make our platform available to the Ubiquity Partner Network, providing the infrastructure and services to enable university and society presses to run sustainably and successfully.
Jan Šmydke and Attila G. Császár,
On the use of reduced-density matrices for the semi-automatic assignment of vibrational states,
Molecular Physics, 2019, Volume 117, no. 13, Pages 1682–1693,
DOI: 10.1080/00268976.2018.1562124, https://doi.org/10.1080/00268976.2018.1562124.
Annotation
The use of one- and two-mode reduced-density matrices (RDM), Γ1(qi', qi) and Γ2(qi', qj', qi, qj), respectively, and in particular the use of their diagonal elements, Γ1(qi, qi ) and Γ2(qi, qj, qi, qj), is suggested for the assignment of normal-mode-like quantum numbers to variationally computed vibrational wave functions of semirigid molecules when the computation is based on a nuclear-motion Hamiltonian expressed in curvilinear internal coordinates qi. The use of RDMs for the semi-automatic assignment of vibrational states is tested on the H216O molecule, whereby about the first 250 states, in the energy range of 0–25,000 cm−1, are assigned. The proposed semi-automatic assignment procedure takes advantage of the fact that (a) for semirigid molecules it is often possible to define internal coordinates which mimick normal coordinates defined by the harmonic counterparts of the anharmonic vibrations, (b) overlaps between already assigned and yet unassigned RDMs provide outstanding and often unambiguous suggestions for the quantum numbers, and (c) an energy-decomposition scheme helps to decide among possible assignment possibilities suggested by the computed density overlaps.
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.
Carlo Maria Zwölf, Nicolas Moreau, Yaye-Awa Ba and Marie-Lise Dubernet,
Implementing in the VAMDC the New Paradigms for Data Citation from the Research Data Alliance,
Data Science Journal, 2019, Volume 18, Issue 4, Pages 1–13,
DOI: 10.5334/dsj-2019-004, https://doi.org/10.5334/dsj-2019-004.
Annotation
VAMDC bridged the gap between atomic and molecular (A&M) producers and users by providing an interoperable e-infrastructure connecting A&M databases, as well as tools to extract and manipulate those data. The current paper highlights how the new paradigms for data citation produced by the Research Data Alliance in order to address the citation issues in the data-driven science landscape, have successfully been implemented on the VAMDC e-infrastructure.
The CODATA Data Science Journal is a peer-reviewed, open access, electronic journal, publishing papers on the management, dissemination, use and reuse of research data and databases across all research domains, including science, technology, the humanities and the arts. The scope of the journal includes descriptions of data systems, their implementations and their publication, applications, infrastructures, software, legal, reproducibility and transparency issues, the availability and usability of complex datasets, and with a particular focus on the principles, policies and practices for open data.
All data is in scope, whether born digital or converted from other sources.
Focus and Scope
Talk of a ‘data revolution’ is not hyperbole. Recent decades have seen an unprecedented explosion in the human capacity to acquire, store and manipulate data and information. It is a world historical event involving a revolution in knowledge creation, communication and utilisation as profound as and more pervasive than that associated with Gutenberg’s invention of the printing press. These developments involve profound transformations in the conduct of research. It raises issues that affect science policy, the conduct and methods of research and the data systems, standards and infrastructure that are integral to research. The evidence-based study of these things is Data Science.
The Data Science Journal is dedicated to the advancement of data science and its application in policies, practices and management as Open Data to ensure that data are used in the most effective and efficient way in promoting knowledge and learning. It is a peer-reviewed, open access, electronic journal that is relevant to the whole range of computational, natural and social science and the humanities. The scope of the journal includes descriptions of data systems, their implementations and their publication, applications, infrastructures, software, legal, reproducibility and transparency issues, the availability and usability of complex datasets, and with a particular focus on the principles, policies and practices for data.
All data is in scope, whether born digital or converted from other sources, and all research disciplines are covered. Data is a cross-domain, cross-discipline topic, with common issues, regardless of the domain it serves. The Data Science Journal publishes a variety of article types (research papers, practice papers, review articles and essays). The Data Science Journal also publishes data articles, describing datasets or data compilations, if the potential for reuse of the data is significant or if considerable efforts were required in compilation. Similarly, the Data Science Journal also publishes descriptions of online simulation, database, and other experiments, partnering with digital repositories on ‘meta articles’ or ‘overlay articles’, which link to and allow visualisation of the data, thereby adding an entirely new dimension to the communication and exchange of data research results and educational materials.
Publication Frequency
The journal is published online as a continuous volume and issue throughout the year. Articles are made available as soon as they are ready to ensure that there are no unnecessary delays in getting content publically available.
Special collections of articles are welcomed and will be published as part of the normal issue, but also within a separate collection page.
Open Access Policy
This journal provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge.
Authors of articles publishedremain the copyright holders and grant third parties the right to use, reproduce, and share the article according to the Creative Commons license agreement.
Archiving Policy
The journal’s publisher, Ubiquity Press, focuses on making content discoverable and accessible through indexing services. Content is also archived around the world to ensure long-term availability.
Ubiquity Press journals are indexed by the following services:
To ensure permanency of all publications, this journal also utilises CLOCKSS, and LOCKSS archiving systems to create permanent archives for the purposes of preservation and restoration.
If the journal is not indexed by your preferred service, please let us know by emailing support@ubiquitypress.com or alternatively by making an indexing request directly with the service.
Publication Ethics
Data Science Journal welcomes suggestions for special issues or conference proceedings focusing on specific topics within the journal's scope. For more information about publishing a special issue with us, please contact the Editor-in-Chief, Sarah Callaghan.
The Editors have committed to maintaining high editorial standards through rigorous peer review and strict ethical policies. The Editors follow the COPE code of conduct and refer to COPE for guidance as appropriate. The journal and the publisher ensure that advertising and commercial interests do not impact or influence editorial decisions.
Special Issues
Data Science Journal welcomes suggestions for special issues or conference proceedings focusing on specific topics within the journal's scope. For more information about publishing a special issue with us, please contact the Editor-in-Chief, Sarah Callaghan.
Ubiquity Press is an open access publisher of peer-reviewed academic journals, books and data. We operate a highly cost-efficient model that makes quality open access publishing affordable for everyone.
We also make our platform available to the Ubiquity Partner Network, providing the infrastructure and services to enable university and society presses to run sustainably and successfully.
V. Ilyushin, I. Armieieva, O. Dorovskaya, I. Krapivin, E. Alekseev, M. Tudorie, R.A. Motienko, L. Margulès, O. Pirali, E.S. Bekhtereva, S. Bauerecker, C. Maul, C. Sydow, B.J. Drouin,
The torsional fundamental band and high-J rotational spectra of the ground, first and second excited torsional states of acetone,
Journal of Molecular Spectroscopy, 2019, Volume 363, Pages 111169,
DOI: 10.1016/j.jms.2019.06.008, https://doi.org/10.1016/j.jms.2019.06.008.
Annotation
We present a new global study of the millimeter, submillimeter and far-infrared (FIR) spectra involving the three lowest torsional states of acetone ((CH3)2CO). New microwave measurements have been carried out between 34 and 940 GHz using spectrometers in IRA NASU (Ukraine), and PhLAM Lille (France). The FIR spectrum of acetone has been recorded on the AILES beamline of the SOLEIL synchrotron facility. The new data involving torsion–rotation transitions with J up to 90 and Ka up to 52 were combined with previously published measurements and analyzed using a model developed recently to study the high resolution spectra of molecules with two equivalent methyl rotors and C2v symmetry at equilibrium (PAM_C2v_2tops program). The final fit included 117 parameters to give an overall weighted root-mean-square deviation of 0.85 for the dataset consisting of 29,584 microwave and 1116 FIR line frequencies belonging, respectively, to the three lowest torsional states (ν12,ν17) = (0,0), (1,0), (0,1) and to the observed fundamental band associated with the methyl-top torsion mode (ν12,ν17) = (0,1) (0,0). The high values of rotational quantum numbers involved in this study provide an opportunity to test the performance of the PAM_C2v_2tops program approach for the case of highly excited rotational states.
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.
S.Vasilchenko, A.Campargue, S.Kassi, D.Mondelain,
The water vapour self- and foreign-continua in the 1.6 µm and 2.3 µm windows by CRDS at room temperature,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 227, Pages 230-238,
DOI: 10.1016/j.jqsrt.2019.02.016, https://doi.org/10.1016/j.jqsrt.2019.02.016.
Annotation
New measurements of the water vapour continuum in the 1.6 µm and 2.3 µm windows are obtained at room temperature using highly stable and sensitive cavity ring down (CRD) spectrometers.
In the 1.6 µm window, self-continuum cross-sections, CS, are derived for 30 selected spectral points between 5700 and 6850 cm−1 using pressure ramps of pure water vapour (up to 15 Torr). Purely quadratic pressure dependence is obtained for each measurement point. Compared to our previous dataset (Mondelain et al., 2014), the retrieved Cs values are more accurate and show a general agreement. The spectral coverage is extended both on the high and low frequency edges of the 1.6 µm window. In addition, new CS values are derived in the 5120–5137 cm−1 interval extending to higher energy the coverage of the 2.3 µm window. The measurements near 5700 cm−1 and 5130 cm−1 are found lower than the MT_CKD_3.2 values by a factor of about 2 and 1.5, respectively.
Foreign-continuum cross-sections, CF, are newly obtained in the 2.3 µm window from CRDS spectra of moist air in flow regime. Spectra were recorded for different water vapour partial pressures while maintaining the total pressure constant in the high finesse CRDS cavity. After subtraction of the monomer and self-continuum contributions, CF values were derived from the linear variation of the foreign-continuum absorption with the water vapour partial pressure. CF values determined at four spectral points between 4430 and 5000 cm−1 are larger by up a factor of five than the corresponding MT_CKD values. Considering these CRDS data at room temperature and literature values at 400 K the temperature dependence of the foreign-continuum is confirmed to be weak.
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. Maaroufi, N. Dridi, A. Farji, F. Kwabia Tchana, X. Landsheere, H. Aroui,
Spectroscopic line parameters in the 4ν2 band of NH3 and line intensities in the ν1, ν3 and 2ν4 bands,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 227, Pages 94-105,
DOI: 10.1016/j.jqsrt.2019.01.031, https://doi.org/10.1016/j.jqsrt.2019.01.031.
Annotation
In this work, self-broadening coefficients as well as self-shift coefficients have been measured for the first time in 4ν2 overtone of NH3 at T = 295 K using a high-resolution Fourier transform spectrometer. The spectra were analyzed with nonlinear least-squares multi-pressure fitting procedure to eight spectra of pure NH3. The results are discussed as a function of the J and K rotational quantum numbers and the branches.
The line intensities of this band as well as those of the ν1 and ν3 bands lying in the same region as the 4ν2 overtone were retrieved using the same spectra. These data together with those of 2ν4 band, subject of our previous work [1], allow us to derive the transition dipole moments squared for a total of about 760 lines which were found to exhibit strong J and K dependences. These moments were also derived for 63 lines of the ΔK = ±2, ±3 forbidden transitions of the 2ν±24 sub-band. These dependences are mainly caused by Fermi and Coriolis interactions transferring intensities between the modes forming the 3 µm region system.
The analysis of these moments allows us to derive a consistent set of line intensity parameters such as vibrational transition moments, band intensities as well as Herman-Wallis coefficients. The derived parameters are found to be in agreement with previous 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.
Tatyana Odintsova, M.Yu Tretyakov, A.O. Zibarova, Olivier Pirali, Pascale Roy, A. Campargue,
Far-infrared self-continuum absorption of H216O and H218O (15-500 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 227, Pages 190-200,
DOI: 10.1016/j.jqsrt.2019.02.012.
Annotation
The water vapor continuum absorption is studied in a spectral range covering most of the pure rotational spectrum of water molecule up to 500 cm−1. The continuum absorption was derived from the broadband water vapor spectra recorded by Fourier transform spectrometer equipped with the 151-m multipass gas cell at the AILES beam line of the SOLEIL synchrotron. The coherent (10–35 cm−1) and standard (40–500 cm−1) radiation modes of the synchrotron were used. In order to refine the magnitude and clarify the physical origin of the continuum, spectra of the two major water isotopologues, H216O and H218O, were considered. Recordings at several water vapor pressures were used to check the expected quadratic pressure dependence of the continuum.
The new data extend and supplement previous measurements filling, in particular, the gap between 200 and 350 cm−1, which was never studied before. The H216O and H218O absorption continua in the range of 50–650 cm−1 show similar frequency dependence and magnitude. In particular, both continua exhibit a clear water dimer spectral signature near 15 cm−1, in good agreement with previous ab initio calculations. The present data confirm that the MT-CKD empirical continuum model widely used in atmospheric applications, overestimates importantly the continuum magnitude in the whole range of the rotational band. The observed irregular frequency dependence of the retrieved self-continuum cross-section values is tentatively interpreted as due to uncertainties on the resonance lines of the water monomer spectrum which is subtracted from the recorded spectra. On the basis of spectra simulations, the inadequate description of the line shapes in the range of the intermediate wings (detuning of 5–10 cm−1 from line center) and the uncertainties on the self-broadening coefficients of water monomer lines are identified as possible mechanisms responsible of the observed irregular fluctuations.
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.
Igor Ptashnik, Tatyana E. Klimeshina, Alexander A. Solodov, Andrei A. Vigasin,
Spectral composition of the water vapour self-continuum absorption within 2.7 and 6.25 μm bands,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 228, Pages 97-105,
DOI: 10.1016/j.jqsrt.2019.02.024.
Annotation
Fourier Transform Spectroscopy laboratory measurements of the pure water vapour absorption spectra in a wide temperature range (from –5 to 78°C) were performed in earlier studies in the near-infrared spectral region, and self-continuum absorption was retrieved within 1600 cm–1 (6.25 µm) and 3600 cm–1 (2.7 µm) absorption bands. In this paper, we derive the proportion of true bound and quasibound water dimers in the equilibrium water vapour by fitting their simulated spectra to the spectral features in the experimentally retrieved continuum. The results are in reasonable agreement with statistical calculations and generally support the idea of a complementary contribution from bound and quasibound water dimers (WDs) to the spectral structure of water vapour continuum within absorption bands. However, the total retrieved equilibrium constants (for true bound and quasibound WDs) exceed the values derived from the second virial coefficient and from ab initio calculations by 30% at 268 K and by 100% at 350 K. Thus, supplementary absorption mechanisms need to be examined to clarify the origin of the still remaining discrepancy. Possible reasons for this deviation are discussed, such as unaccounted absorption due to intermolecular oscillations in WDs and/or super-Lorentzian line shape of the middle line wings of water monomers.
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.
Ha Tran, Martin Turbet, Simon Hanoufa, Xavier Landsheere, Pascale Chelin, Qiancheng Ma, Jean-Michel Hartmann,
The CO2–broadened H2O continuum in the 100-1500 cm-1 region. Measurements, predictions and empirical model,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 230, Pages 75-80,
DOI: 10.1016/j.jqsrt.2019.03.016.
Annotation
Transmission spectra of H2O + CO2 mixtures have been recorded, at 296, 325 and 366°K, for various pressures and mixture compositions using two experimental setups. Their analysis enables to retrieve values of the 'continuum' absorption by the CO2-broadened H2O line wings between 100 and 1500 cm-1. The results are in good agreement with those, around 1300 cm-1, of the single previous experimental study available. Comparisons are also made with direct predictions based on line-shape correction factors χ calculated, almost thirty years ago, using a quasistatic approach and an input H2O - CO2 intermolecular potential. They show that this model quite nicely predicts, with slightly overestimated values, the continuum over a spectral range where it varies by more than three orders of magnitude. An empirical correction is proposed, based on the experimental data, which should be useful for radiative transfer and climate studies in CO2 rich planetary atmospheres.
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.
Yousra Attafi, A. Ben Hassen, Hassen Aroui, F. Kwabia Tchana, Laurent Manceron, D. Doizi, J. Vander Auwera, Agnes Perrin,
Self and N2 collisional broadening of rovibrational lines in the ν6 band of methyl iodide (12CH3I) at room temperature: The J and K dependence,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 231, Pages 1-8,
DOI: 10.1016/j.jqsrt.2019.04.017.
Annotation
Following our recent study devoted to measurements of intensities of rovibrational lines in the ν6 band of methyl iodide (12CH3I) centered at 892.918 cm−1, room temperature infrared spectra of methyl iodide diluted in nitrogen at fourteen total pressures between 20 and 300 hPa have been recorded using the Fourier transform spectrometer Bruker IF125HR located at the LISA facility in Créteil. Three hundred and forty six N2-broadening coefficients of methyl iodide rovibrational lines have been measured in the 824–951 cm−1 spectral range using mono-spectrum non-linear least squares fitting of Voigt profiles. Pressure-induced line shifts were not needed to fit the spectra to the noise level and line mixing effects could be neglected. Six hundred and eight self-broadening coefficients have also been measured in the same spectral range using the pure methyl iodide spectra recorded in our previous work. The measured self-broadening coefficients range from 0.1460 to 0.3786 cm−1 atm−1 and the N2-broadening coefficients range from 0.0723 to 0.1481 cm−1 atm−1 at 295 K. The average accuracy on the measured self- and N2-broadening coefficients was estimated to 3%. Comparisons with measurements reported in the literature for the ν5 band of CH3I shows a satisfactory agreement with average differences of 7% and 4% for the self- and N2-broadening coefficients, respectively. The J and K rotational dependences of these coefficients have been observed and the latter modeled using an empirical polynomial expansion. On average, the empirical expression reproduces the measured self- and N2-broadening coefficients to within 3% and 4%, respectively. The data obtained in the present work represent a significant contribution to the determination of broadening coefficients of CH3I and complement the list of line positions and intensities generated in our previous work, thus providing useful spectroscopic information for atmospheric remote sensing and industrial detection of CH3I.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
F. Kwabia Tchana, Y. Attafi, L. Manceron, D. Doizi, J. Vander Auwera, Agnes Perrin,
Line intensities for the ν6 and 2ν3 bands of methyl iodide (12CH3I),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 222–223, Pages 130-137,
DOI: 10.1016/j.jqsrt.2018.10.001, https://doi.org/10.1016/j.jqsrt.2018.10.001.
Annotation
The goal of this study is to measure for the first time absolute line intensities for the ν6 band of methyl iodide (CH3I) centered at 892.918 cm–1. High-resolution Fourier transform spectra were recorded at various pressures for the whole 500–1450 cm–1 spectral range. Using these spectra, a large set of CH3I individual line intensities was measured for the ν6 band. These experimental intensities were least squares fitted to derive the expansion of the ν6 transition moment operator. The theoretical model used to describe the line positions and intensities accounts for the hyperfine structure in the 61 and ground states and for the vibration-rotation resonances that couple the 61 energy levels with those of the 32 and 21 vibrational states [Perrin et al., J. Mol. Spectrosc. 324 (2016) 28–35]. As the 2ν3 band is extremely weak, its associated transition moment operator was estimated from band strength available in the literature. A comprehensive list of line positions and intensities was generated for the ν6 and 2ν3 bands of CH3I at 11 µm, which should be useful for the possible detection of this species by the future IASI-NG satellite instrument (Infrared Atmospheric Sounding Interferometer New Generation), now under preparation (https://iasi-ng.cnes.fr/en/IASI-NG/index.htm).
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.
Yanan Feng, Zhunlue Zhu,
Spontaneous emissions between the a3Π, b3Σ−, c3Σ+, d3Π, and e3Σ− states of the AlO+ cation,
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, Volume 218, Pages 184-190,
DOI: 10.1016/j.saa.2019.04.002, https://doi.org/10.1016/j.saa.2019.04.002.
Annotation
The potential energy curves are calculated for the a3Π, b3Σ−, c3Σ+, d3Π, and e3Σ− states of the AlO+cation using the valence internally contracted multireference configuration interaction approach. The transition dipole moments are computed between these states. To improve the reliability and accuracy of the potential energy curves, several corrections are included, namely, Davidson correction, core-valence correlation and scalar relativistic corrections, as well as extrapolation of the potential energies to the complete basis set limit. The rotationless radiative lifetimes of all vibrational levels are of the orders of 10−1 to 105 s for the b3Σ− state, which are so long that the transitions generating from the b3Σ− state are almost impossible to occur. Those are several ten to several hundred ns for the e3Σ− state, and several μs for the c3Σ+ and d3Π states, which indicate that the transitions originating from the e3Σ−, c3Σ+, and d3Π states occur easily. The largest Einstein coefficient of the transitions from the b3Σ−–a3Π system is approximately 10−1, suggesting that these transitions are too weak to be recorded through spectroscopy. The Einstein coefficients of many transitions from the c3Σ+–a3Π, d3Π–a3Π, d3Π–c3Σ+, and e3Σ−–a3Π systems are large, indicating that these transitions are able to be measured via spectroscopy. The transition properties reported in this study can be employed to detect the spectroscopy from the AlO+ cation both in outer space and in experiment.
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is a well-established platform for scientific exchange among molecular spectroscopists. The journal aims to publish papers dealing with novel experimental and/or theoretical aspects of molecular and biomolecular spectroscopy. The focus is on fundamental papers that advance the understanding of molecular and biomolecular structure, function, dynamics and interaction with the help of molecular spectroscopy. This includes innovations on the technical side of molecular spectroscopy and on new theoretical approaches for the quantitative calculation and modeling of spectra, as well as highly innovative biomedical spectroscopic techniques with possible applications. From the broad range of spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on the coupling of electron or nuclear magnetic moments.
The journal particularly welcomes manuscripts dealing with:
fundamental aspects of bioanalytical, biomedical, environmental, and atmospheric measurements
novel experimental techniques of molecular spectroscopy (such as surface spectroscopy, non-linear optics, hole-burning spectroscopy, single-molecule studies with new insights, spectroscopy beyond diffraction limit, etc.)
novel theoretical aspects (such as ab-initio theory, modelling of vibrational spectra, etc.)
novel applications in chemistry and photochemistry (such as reaction mechanisms, characterization of intermediates, and ultrafast dynamics, etc.)
methodic advances in chemometric studies based on electronic or vibrational spectroscopy
Criteria for publication in SAA are topicality, novelty, uniqueness, and outstanding quality. Manuscripts describing routine use or minor extensions or modifications of established and/or published methodologies (e.g. standard absorption, emission or scattering measurements; standard chemometry; FRET) are not appropriate for the journal. In addition, manuscripts describing analytical procedures that use established spectroscopic techniques, such as the quantitative determination of pharmaceutical compounds with optical techniques or the characterization of compounds with optical techniques in the course of a chemical or biochemical synthesis, will not be accepted for publication, even if they appear new or improved with respect to procedures previously used.
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Yanan Feng, Zunlue Zhu,
Rotationless radiative lifetimes and transition probabilities of the seven lowest-lying doublet states of the AlO radical,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 231, Pages 37-48,
DOI: 10.1016/j.jqsrt.2019.04.007, https://doi.org/10.1016/j.jqsrt.2019.04.007.
Annotation
In this work, we report the potential energy curves for the X2Π, A2Σ+, B2Σ+, G2Δ, G′2Σ-, C2Π, and D2Σ+ states of the AlO radical and the transition dipole moments between these states. The calculations are performed with the complete active space self–consistent field method, followed by the valence internally contracted multireference configuration interaction approach under the framework of the Born–Oppenheimer approximation. We find that the rotationless radiative lifetimes are in the order of several hundred ns for the B2Σ+ state, several tens of ns for the C2Π state, and several to more than ten ns for the first well of the D2Σ+ state. These lifetimes indicate that the transitions originated from these states easily occur. The rotationless radiative lifetimes are several to several hundred µs for the G2Δ and G′2Σ- states, and in the order of 10 to 100 µs for the A2Σ+ state. The Einstein coefficients of emissions from the B2Σ+–X2Σ+, C2Π–X2Σ+, and C2Π–A2Π systems, as well as from the first well of the D2Σ+ state to the X2Σ+ and A2Π states are very large, suggesting that the transitions from these systems should be able to be measured readily via spectroscopy. The rovibrational constants are first obtained from the analytic potential by numerically solving the rovibrational Schrödinger equation, and then the spectroscopic parameters are evaluated by fitting the vibrational levels. The distributions of the intensity and wavelength of the spectral transitions are new. The radiative lifetimes reported in this work are also new for all vibrational levels of the C2Π, G2Δ and G′2Σ- states, as well as for υ ≥ 1 levels of the C2Π state. The results reported in this study can be used to detect the 26Al16O radical in outer space.
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Irina A. Vasilenko, V. I. Serdyukov, L. N. Sinitsa,
Study of the HD16O absorption in the 14,800 – 15,500 cm−1 range using LED-based Fourier transform spectroscopy,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 233, Pages 29-34,
DOI: 10.1016/j.jqsrt.2019.05.011, https://doi.org/10.1016/j.jqsrt.2019.05.011.
Annotation
The spectrum of HD16О vapor has been recorded between 14,800 and 15,500 cm−1 by a Fourier transform spectrometer with a spectral resolution of 0.05 cm−1 using a high luminance LED light source and a 60-cm multipath cell with a path length of 3480 cm. A high signal-to-noise ratio (S/N ≈ 10,000) has allowed us to record the lines with intensities of 1.0 × 10−24 to 1.0 × 10−27 cm/molecule. More than 740 lines have been recorded in the spectrum of natural abundance water vapor and over 1210 lines in the spectrum of the vapor enriched with D. 316 rotation-vibration energy levels of the HD16O molecule have been assigned to nine vibrational states. The majority of these energies was attributed to the (014), (600), (142) and (302) states. One hundred two energy levels have been obtained for the first time. The recorded spectra have been compared with the simulations based on the HITRAN-2016 database and variational lists.
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Xinchuan Huang(黄新川), David W.Schwenke, Timothy J.Lee,
Isotopologue Consistency of Semi-Empirically Computed InfraRed Line Lists and Further Improvement for Rare Isotopologues: CO2 and SO2 Case Studies,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 230, Pages 222-246,
DOI: 10.1016/j.jqsrt.2019.03.002, https://doi.org/10.1016/j.jqsrt.2019.03.002.
Annotation
The semi-empirical molecular rovibrational IR line lists, such as ExoMol, TheoReTs, and Ames, combine the experimental accuracy and theoretical power to reach better than 0.1 cm−1 accuracy for line positions and better than 80–90% agreement for line intensities. The quality of these existing semi-empirical IR lists allows further improvements of intensity and line positions for those unobserved minor isotopologues. This paper presents our new BTRHE (Best Theory + Reliable High-resolution Experiment) strategy implementation. For line intensity, the isotopologue consistency and the patterns of mass dependence in the Ames-296 K SO2 and CO2 IR lists are quantitatively presented along the mass-inverse coordinates. The consistency and patterns are better than those in existing experimental data. The methodology proposed here can be used to identify inconsistencies, outliers, and mistakes in intensities, and help improve Effective Dipole Model (EDM) and molecular IR databases. We call for an experimental study on the 50006 and 60007 bands of CO2 628. For line position predictions, a simple approach combining the variational IR line lists with Effective Hamiltonian (EH) model may refine the effective rotational constants A0/B0/C0 and quartic centrifugal distortion constants of minor isotopologues. The prediction accuracy may be improved by two orders of magnitude, i.e. reaching 0–5 MHz prediction accuracy in the range of J < 20–30, Ka < 10–20, and 0.01–0.02 MHz accuracy for A0/B0/C0. Several important factors have been systematically investigated and discussed, e.g. convergence, uncertainties, higher order terms, fixing EH parameters, mass coordinates, etc. A microwave (MW) line set consisting of 644,636 strong transitions (at 296K) for all 30 isotopologues and corresponding refined EH(Ames) parameters are reported in the supplementary material. This approach may be easily extended to rovibrational bands, hot bands, and other molecular systems.
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Semen N. Mikhailenko, D. Mondelain, E.V. Karlovets, S. Kassi, A. Campargue,
Cavity Ring Down Spectroscopy of 17O enriched water vapor near 1.73 µm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 222–223, Pages 229-235,
DOI: 10.1016/j.jqsrt.2018.10.027.
Annotation
The room temperature absorption spectrum of water vapour highly enriched in 17O is recorded by cavity ring down spectroscopy (CRDS) near 1.73 µm. Two series of recordings were performed with pressure values of about 0.12 and 8.5 Torr from 5693 to 5850 cm−1. The noise equivalent absorption (αmin) of the spectra is better than 10−10 cm−1 allowing for the measurements of water lines with intensity down to 10−29 cm/molecule. A total of 1132 lines were assigned to 1220 transitions of five water isotopologues (H216O, H217O, H218O, HD16O, and HD17O). Their intensities span near five orders of magnitude from 10−29 to 10−24 cm/molecule at 296 K. The assignments were performed using known experimental energy levels as well as calculated line lists based on the results of Schwenke and Partridge.
Most of the new results concern the H217O isotopologue: 483 transitions were measured while only the 27 strongest were previously known. Overall 104 levels were newly determined for H217O (64 levels), H218O (16), HD17O (23) and HD16O (1) and a few additional levels were corrected compared to the literature. The obtained results are compared to the water line list in the HITRAN2016 database, to the ExoMol energy levels and to the empirical energy levels recommended by an IUPAC task group.
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.
Alain Barbe, Evgeniya Starikova,
High resolution infrared spectra of 17O enriched ozone isotopic species in the 5 µm range: The ν1 + ν3 bands of 17O3, 17O16O17O, 16O17O17O and 17O17O18O,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 232, Pages 116-125,
DOI: 10.1016/j.jqsrt.2019.04.027, https://doi.org/10.1016/j.jqsrt.2019.04.027.
Annotation
In a mixture of 18 isotopic species of ozone including 17O, 16O and 18O oxygen atoms, four ν1+ν3 bands of 17O3, 17O17O18O, 16O17O17O, 17O16O17O in the 5 µm range are analyzed for the first time. The analyses, accounting for interactions between (101) with (002) and (200) states permitted to assign respectively 747 transitions for 17O17O18O, 705 transitions for 17O16O17O, 889 transitions for 16O17O17O and 1404 transitions for 17O3. The results of fits of effective Hamiltonian and transition moment parameters permit reproducing observed transitions within experimental accuracy. They allow to calculate synthetic spectra in excellent agreement with the observed ones. The band centers and rotational constants derived from experimental spectra are in good agreement with recent theoretical predictions from potential energy surfaces.
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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.
Evgeniya Starikova, Alain Barbe, Vladimir G.Tyuterev,
The ν3 bands of 17O17O18O and 17O18O17O ozone isotopomers,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 232, Pages 87-92,
DOI: 10.1016/j.jqsrt.2019.05.002, https://doi.org/10.1016/j.jqsrt.2019.05.002.
Annotation
This work continues the investigation of high resolution infrared spectra of 17O and 18O enriched ozone isotopomers in the 10 µm spectral range. Spectra are recorded by the Reims Fourier Transform Spectrometer. In a mixture of 18 isotopic species of ozone including 17O, 16O and 18O oxygen atoms, two ν3 bands are analyzed for the first time: those of 17O17O18O and 17O18O17O species. The analyses, performed accounting for interactions between the (100) and (001) states, permitted to assign 769 transitions for 17O18O17O and 1290 for 17O17O18O. The resulting sets of effective Hamiltonian parameters allow reproducing observed transitions within experimental accuracies and calculating synthetic spectra in excellent agreement with the observed ones. We also report here the comparison of main fitted parameters with recent theoretical predictions.
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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.
T.Bertin, D.Mondelain, E.V.Karlovets, S.Kassi, V.I.Perevalov, A.Campargue,
High sensitivity cavity ring down spectroscopy of N2O near 1.74 µm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 229, Pages 40-49,
DOI: 10.1016/j.jqsrt.2019.02.0112, https://doi.org/10.1016/j.jqsrt.2019.02.0112.
Annotation
In spite of being a greenhouse gas with a large global warming potential, the absorption spectrum of nitrous oxide in the near infrared is insufficiently characterized. In the present work, the spectral region near 1.74 µm (5696–5910 cm−1) is investigated by high sensitivity cavity ring down spectroscopy (CRDS). The noise level of the CRDS spectra corresponds to a typical minimum detectable absorption, αmin, below 10-10 cm−1. 3326 transitions are measured and rovibrationally assigned to 50 bands of five nitrous oxide isotopologues (14N216O, 14N15N16O, 15N14N16O, 14N218O and 14N217O) in natural isotopic abundance. The assigned weakest lines have an intensity below 10−28 cm/molecule. For comparison, only three 14N216O bands are included in the HITRAN database in the region, with a 2 × 10−25 cm/molecule intensity cut off. The rovibrational assignments were performed by comparison with predictions performed for each isotopologue in the frame of the effective operator approach. The overall quality of the predictions is satisfactory for line positions. Deviations larger than 0.1 cm−1 are nevertheless noted for 14N216O and 14N218O.
The spectroscopic parameters of the upper level of the observed bands were derived from the standard band-by-band fit of the measured line positions. A significant number of bands were found to be perturbed by local rovibrational perturbations and in some cases, extra lines due to an intensity transfer could be assigned. The interaction mechanisms and the perturbers were univocally identified on the basis of the effective Hamiltonian model. In particular, interpolyad couplings were evidenced indicating that the polyad version of the effective Hamiltonian has to be extended to include Coriolis and interpolyad anharmonic interactions. No satisfactory modeling of the N2O line intensities is yet available in the region. The CRDS intensity values derived in this work provide a solid set of measurements for future semi-empirical intensity modeling in the region.
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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.
A.-W.Liu, C.-L.Hu, J.Wang, V.I.Perevalov, S.-M.Hu,
Cavity ring-down spectroscopy of 15N enriched N2O near 1.56 µm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 232, Pages 1-9,
DOI: 10.1016/j.jqsrt.2019.04.035, https://doi.org/10.1016/j.jqsrt.2019.04.035.
Annotation
The absorption spectrum of nitrous oxide around 1.56 µm has been recorded with Doppler limited resolution by a continuous-wave cavity ring-down spectrometer at room temperature using 15N-enriched samples. The typical sensitivity was at the level of 2 × 10−10 cm−1. In total, 3389 transitions were observed and ro-vibrationally assigned on the basis of the global effective Hamiltonian model for six nitrous oxide isotopologues (14N15N16O, 15N14N16O, 14N15N18O, 15N14N18O, 14N15N17O and 15N14N17O). The band-by-band analysis led to the determination of ro-vibrational parameters of 47 bands, 36 of them were newly observed, and the rotational analysis of 11 others were significantly extended and improved. New sets of the effective Hamiltonian parameters were determined for the 14N15N16O and 15N14N16O isotopic species.
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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.
S. Tashkun,
Global modeling of the 14N216O line positions within the framework of the non-polyad model of effective Hamiltonian,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 231, Pages 88-101,
DOI: 10.1016/j.jqsrt.2019.04.023.
Annotation
The global modeling of 14N216O line positions in the 0.8–14,917 cm-1 region has been performed using the non-polyad model of effective Hamiltonian. The effective Hamiltonian parameters were fitted to the measured line positions collected from the literature. The dimensionless weighted standard deviation of the fit is 1.71. The fitted set of 195 effective Hamiltonian parameters allowed reproduction 56,888 measured line positions with an RMS value of 0.006 cm-1. Comparisons of the calculated line positions based on the fitted model with HITRAN2016 and a recent line list by Bertin et al. (J Quant Spectrosc Radiat Transf 2019;229:40–9) are presented and 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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E. Canè, G. Di Lonardo, L. Fusina, F. Tamassia, and A. Predoi-Cross,
The v2 = 1, 2 and v4 = 1 bending states of 15NH3 and their analysis at experimental accuracy,
The Journal of Chemical Physics, 2019, Volume 150, Issue 19, Pages 194301,
DOI: 10.1063/1.5088751, https://doi.org/10.1063/1.5088751.
Annotation
15NH3 is the object of extensive investigation due to the central role of ammonia in astronomical sciences and to the complexity of modeling its interacting vibrationally excited states. Of major interest in astrochemistry is the determination of the 14N/15N ratio in space, characterized by unexpected variability among different solar system objects and reservoirs. Recently, the spectroscopic analysis of ground and v2 = 1 a, s states of 15NH3 has been completed at experimental accuracy. Here, the characterization of the a, s inversion symmetry levels of v2 = 1, 2 and v4 = 1 states is presented. New spectra of 15NH3 have been recorded from 325 to 2000 cm−1 at a resolution ranging from 0.00096 cm−1 to 0.003 cm−1, using the Canadian Light Source synchrotron at CLS. 7518 transitions covering nine bands, ν2, 2ν2, ν4, 2ν2 ← ν2, ν4 ← ν2, 2ν2 ↔ ν4 and the inversion-rotation transitions in the excited states, have been fitted simultaneously. The effective Hamiltonian adopted includes all symmetry allowed interactions between and within the studied excited states, according to the most recent results on ammonia. The transitions have been reproduced at experimental accuracy using 185 spectroscopic parameters, determined with high precision. The leading diagonal parameters, Gv, B, C, D’s, compare well with those of 14NH3. The wavenumbers of the assigned transitions are compared with their theoretically predicted values. An improved set of ground state parameters is also derived. These results noticeably improve the wavenumber line list in the high-resolution transmission molecular absorption (HITRAN) database.
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.
Dominika Viglaska, Michael Rey, Andrei V. Nikitin, and Vladimir G. Tyuterev,
Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C2H2D2 isotopomers,
The Journal of Chemical Physics, 2019, Volume 150, Issue 19, Pages 194303,
DOI: 10.1063/1.5096883, https://doi.org/10.1063/1.5096883.
Annotation
In this paper, we report accurate first-principles variational rovibrational spectra predictions for the three double deuterated ethylene isotopologs denoted as cis, trans, and as-12C2H2D2. Calculations were performed in the framework of the normal-mode approach using our ab initio12C2H4 (D2h) Born-Oppenheimer potential energy and dipole moment surfaces. Symmetry breaking effects under bideuterated H → D substitutions (D2h → C2v/C2h) and their impact on infrared spectra are studied from normal mode transformations. All theoretical spectra simulated at 296 K up to J = 38 are in good agreement, both for line positions and in absorption cross sections, with the experiment. Accurate theoretical line lists providing for the first time intensities of rovibrational transitions are computed for the three species in the range (0–4500) cm−1 and will be available on our TheoReTS information system (http://theorets.univ-reims.fr and http://theorets.tsu.ru). These results can be used for remote sensing retrieval of isotopic species using predicted line intensities and experimentally optimized line positions.
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.
Vl. G. Tyuterev, A. Barbe, D. Jacquemart, C. Janssen, S. N. Mikhailenko, and E. N. Starikova,
Ab initio predictions and laboratory validation for consistent ozone intensities in the MW, 10 and 5 μm range,
The Journal of Chemical Physics, 2019, Volume 150,, Pages 184303,
DOI: 10.1063/1.5089134, https://doi.org/10.1063/1.5089134.
Annotation
Reliable ozone spectral data consistent over several spectral ranges are a challenge for both experiment and theory. We present ab initio calculations for strong lines that lead to consistent results from the microwave to mid-infrared regions. The results agree well with established microwave line lists and our new measurements in the fundamental and first overtone regions of ozone at 5 and 10 μm. The calculations and their agreement to within 1% with measurements provide an important step toward consistent and accurate spectroscopic ozone data. The results imply that actual databases need to be corrected by about 3% in the corresponding mid-infrared spectral intervals. Appropriate recommendations for the consistency of strong line intensities of the ozone molecule in microwave, 10 and 5 μm ranges, in HITRAN (HIgh-resolution TRANsmittance and molecular apbsorption) and GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques) databases are suggested.
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.
M.Mattoussi, M.Rey, M.Rotger, A.V.Nikitin, I.Chizhmakova, X.Thomas, H.Aroui, S.Tashkun, Vl.G.Tyuterev,
Preliminary analysis of the interacting pentad bands (ν2+2ν4, ν2+ν3, 4ν2, ν1+2ν2, 2ν1) of CF4 in the 1600–1800 cm−1 region,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 226, Pages 92-99,
DOI: 10.1016/j.jqsrt.2019.01.018, https://doi.org/10.1016/j.jqsrt.2019.01.018.
Annotation
The Fourier transform spectrum of CF4 in the 1600–1800 cm-1 was recorded in Reims by using a White-type multi-pass cell to provide a path length of 8.262 m. In the present work, all spectrum analyses and fits were realized using the MIRS software based on tetrahedral tensorial formalism. By combining non-empirical contact transformation Hamiltonians for line positions and ab initio ro-vibrational normal-mode predictions for line intensities, we are able to achieve a simultaneous fit of effective Hamiltonian and dipole moment parameters of several cold and hot bands of CF4. Hamiltonian operator was expanded up to the sixth order for the ground state and for the pentad {ν2+2ν4, ν2+ν3, 4ν2, ν1+2ν2, 2ν1}. 1831 line positions were fitted to RMS of 1.5X10−3 cm−1. The standard deviation for line intensities for the cold bands {ν2+2ν4, ν2+ν3, 4ν2, ν1+2ν2, 2ν1}. is of 1.1% and of 8% and 5% for the hot band transitions {2ν2+2ν4-ν2, 2ν2+ν3-ν2} and {ν2+3ν4-ν4, ν2+ν3+ν4-ν4}, respectively.
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Absorption coefficient of water vapor proposed to be responsible for an increase intemperature in the troposphere layer with altitude less than 10 km is systematicallypresented in this work. Since global warming plays an important role in affecting the human life, a confirmative and detailed study of global warming is essentially need. Solar irradiation within short wavelength range can be extinguished from absorption and scattering by the atmosphere, and absorbed and reflected by the Earth’s surface. Radiative within high wavelength range from the Earth’s surface can be absorbed by atmospheric water vapor, carbon dioxide and other gases. The difference in solar irradiation and energy escaped to the space from the atmosphere results in the atmosphere acting as the glass of a greenhouse and increase atmospheric temperature. Extending the previous work [1] for predicting absorption coefficient of carbon dioxide through the troposphere, this work further determines absorption coefficients of water vapor in different wavelength bands centered at 71, 6.3, 2.7, 1.87 and 1.38 mm across the temperature, pressure and concentration-dependent troposphere layer. Solving one-dimensional unsteady heat conduction-radiation equation with the COMSOL computer code, the predicted temperature together with water vapor density for different optical path lengths can be used to interpret in details absorption coefficient or the ratio between band intensity and effective band width by using the exponential wide band model. The results show that absorption coefficients are strongly affected by water vapor concentration. For example, absorption coefficients in the band centered at 71 mm increases from 0.3 to 1.2 m-1 at the tropopause and 0.6 to 3.1 m-1 at the Earth’s surface as mole fraction of water vapor increases from 0.005 to 0.02. The predicted absorption coefficients agree with experimental and theoretical results in the literature. A more detailed and realistic temperature profile through the troposphere with optical path length of 104 m is presented.
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Tatyana Odintsova, M.Yu Tretyakov, A.O. Zibarova, Olivier Pirali, Pascale Roy, A. Campargue,
Far-infrared self-continuum absorption of H216O and H218O (15-500 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019,
DOI: 10.1016/j.jqsrt.2019.02.01.
Annotation
The water vapor continuum absorption is studied in a spectral range covering most of the pure rotational spectrum of water molecule up to 500 cm−1. The continuum absorption was derived from the broad band water vapor spectra recorded by Fourier transform spectrometer equipped with the 151-m multipass gas cell at the AILES beam line of the SOLEIL synchrotron. The coherent (10-35 cm−1) and standard (40-500 cm−1) radiation modes of the synchrotron were used. In order to refine the magnitude and clarify the physical origin of the continuum, spectra of the two major water isotopologues, H216O and H218O, were considered. Recordings at several water vapor pressures were used to check the expected quadratic pressure dependence of the continuum.
The new data extend and supplement previous measurements filling, in particular, the gap between 200 and 350 cm−1, which was never studied before. The H216O and H218O absorption continua in the range of 50-650 cm−1 show similar frequency dependence and magnitude. In particular, both continua exhibit a clear water dimer spectral signature near 15 cm−1, in good agreement with previous ab initio calculations. The present data confirm that the MT-CKD empirical continuum model widely used in atmospheric applications, overestimates importantly the continuum magnitude in the whole range of the rotational band. The observed irregular frequency dependence of the retrieved CS values is tentatively interpreted as due to uncertainties on the resonance lines of the water monomer spectrum which is subtracted from the recorded spectra. On the basis of spectra simulations, the inadequate description of the line shapes in the range of the intermediate wings (detuning of 5-10 cm−1 from line center) and the uncertainties on the self-broadening coefficients of water monomer lines are identified as possible mechanisms responsible of the observed irregular fluctuations.
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Yury G Borkov, O.M. Lyulin, T.M. Petrova, A.M. Solodov, A.A. Solodov, V.M. Deichuli, Valery Perevalov,
CO2-broadening and shift coefficients of sulfur dioxide near 4 µm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 225, Pages 119-124,
DOI: 10.1016/j.jqsrt.2018.12.030.
Annotation
The absorption spectra of the mixture of SO2 and CO2 at different partial pressures of both gases have been recorded at room temperature in the 4 µm region using the Bruker IFS 125 HR FTIR spectrometer. The multispectrum fitting procedure has been applied to these spectra to recover the CO2-broadening and shift parameters of the sulfur dioxide spectral lines. The CO2 broadening and the pressure induced shift coefficients for 1422 and 116 lines of the ν1 + ν3A-type band of 32S16O2 and 34S16O2, respectively, have been derived. Beside, these coefficients have been derived for 254 lines of the ν1 + ν2 + ν3 − ν2 hot band of 32S16O2. The rotational dependence of the values of these coefficients is discussed. The CO2 pressure induced shift coefficients for this molecule are published for the first time. The comparison of the obtained broadening coefficients to those published by other authors for one pure rotational line and for the lines of the ν1B-type band is given.
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Xinchuan Huang, David W. Schwenke, Timothy J. Lee,
Quantitative Validation of Ames IR Intensity and New Line Lists for 32/33/34S16O2, 32S18O2 and 16O32S18O,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 225, Pages 327-336,
DOI: 10.1016/j.jqsrt.2018.11.039.
Annotation
The quality of Ames-296K SO2 Infrared (IR) line list intensities is first validated by quantitative exploration of several dipole moment surfaces (DMSs) and partition sum convergence. The DMSs are computed with several of Dunning's correlation-consistent basis sets and their vibrational dependence are compared to the empirical model derived from Stark effect experiments reported by D. Patel, D. Margolese, and T.R. Dyke [J. Chem. Phys.70, 2740 (1979)]. The effective dipole deviations from the DMS adopted in the Ames IR lists is 0.2–0.4% for vibrational states up to 3ν3. The vibrational dependence of the dipole moment is also in good agreement, except for nν1. Partition sum convergence at 296 K is confirmed by new calculations with rotational quantum number J up to 150 and upper state E’ up to 8000 cm−1. The isotopologue consistency of the Ames IR line lists is superior relative to the regular Effective Hamiltonian (EH) models and Effective Dipole Moment (EDM) models. The ν1 + ν2 and ν2 + ν3 intensity consistency check reveals the recently reported experimental intensities need significant improvement or re-analysis. After the accuracy, convergence, and isotopologue consistency have been confirmed, the theoretical Ames-296K intensities are combined with the experimental line positions or EH models that experimental spectroscopists published after 2009. Three high-resolution IR line sets are reported for the 32/33/34S16O2, 32S18O2 and 16O32S18O isotopologues: (1) the “New Lines Sets” include experimentally measured line positions; (2) the “Expanded Line Sets” include possible transitions among new rovibrational levels assigned in experiments and ground state (GS) levels predicted by reliable EH models; (3) the “Ames + MARVEL Sets” include possible transitions among all those levels reported in a recent MARVEL analysis. [Tóbiás et al, JQSRT 208, 152 (2018)]. Compared to the limited data in High-resolution TRANsmission molecular absorption database (HITRAN), these line sets have significantly improved the data coverage up to 4000 cm−1. Some missing bands can be traced to the unpublished experimental data. The isotopologue consistency of these line sets will help identify the uncertainties and defects in the experimental EH and EDM models. These line sets are good candidates for the next HITRAN update, if line shape parameters are available. The line sets can be downloaded from supplementary files or from the Ames Molecular Spectroscopic Database at http://huang.seti.org.
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Кочанов В.П.,
Сравнение контуров спектральных линий в моделях сильных и слабых столкновений,
Оптика атмосферы и океана, 2019, Т. 32, Выпуск 2, Страницы 87–95,
DOI: 10.15372/AOO20190201.
Аннотация
Рассмотрено качественное и количественное влияние на контур линии сильных и слабых по скоростям столкновений с рассеянием поглощающих молекул на большие и малые углы соответственно. Показано, что в диффузионной модели контура, известной как модель «слабых» столкновений, рассеяние на большие углы вносит существенный вклад, сопоставимый с таковым в модели сильных столкновений. Различие этих традиционных моделей заключается лишь в математических формах представления интеграла столкновений, интегральной и дифференциальной, и следующих из них аналитических выражений для контуров. Получены и апробированы простые приближенные формулы для контура, в котором одновременно учтены сильные и слабые столкновения.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Manfred Birk, Georg Wagner, Iouli E. Gordon, Brian J. Drouin, Ozone intensities in the rotational bands,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 226, Pages 60-65,
DOI: 10.1016/j.jqsrt.2019.01.004.
Annotation
This note provides a citable reference to a database reconciliation effort for ozone pure rotational intensities. The permanent dipole moment and theoretical adjustments for centrifugal distortion are utilized in a predictive calculation that is compared to experimental measurements. This prediction has been available in the JPL spectral line catalog since 2005, but has been at odds with the HITRAN database, which was originally based on an atlas provided by Flaud (HITRAN 1992) and subsequently scaled by 4% (HITRAN 2004). Using a modified partition function and isotopic abundance factor, the JPL 2005 prediction has now been utilized to create a self-consistent entry as an interim update to the HITRAN2016 database. Ramifications of the intensity change for users of HITRAN versions 2004–2012 are discussed. New pure rotational intensity measurements were carried out supporting the validity of the JPL 2005 database.
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Martin Turbet, Ha Tran, Olivier Pirali, François Forget, Christian Boulet, Jean-Michel Hartmann,
Far infrared measurements of absorptions by CH2 + CO2 and H2 + CO2 mixtures and implications for greenhouse warming on early Mars,
Icarus, 2019, Volume 321, Pages 189-199,
DOI: 10.1016/j.icarus.2018.11.021, https://doi.org/10.1016/j.icarus.2018.11.021.
Annotation
We present an experimental study of the absorption, between 40 and 640 cm−1, by CO2, CH4 and H2 gases as well as by H2 + CO2 and CH4 + CO2 mixtures at room temperature. A Fourier transform spectrometer associated to a multi-pass cell, whose optics were adjusted to obtain a 152 m path length, were used to record transmission spectra at total pressures up to about 0.98 bar. These measurements provide information concerning the collision-induced absorption (CIA) bands as well as about the wing of the CO2 15 µm band. Our results for the CIAs of pure gases are, within uncertainties, in agreement with previous determinations, validating our experimental and data analysis procedures. We then consider the CIAs by H2 + CO2 and CH4 + CO2 and the low frequency wing of the pure CO2 15 µm band, for which there are, to our knowledge, no previous measurements. We confirm experimentally the theoretical prediction of Wordsworth et al. (2017) that the H2 + CO2 and CH4 + CO2 CIAs are significantly stronger in the 50–550 cm−1 region than those of H2 + N2 and CH4 + N2, respectively. However, we find that the shape and the strength of these recorded CIAs differ from the aforementioned predictions. For the pure CO2 line-wings, we show that both the χ-factor deduced from measurements near 4 μm and a line-mixing model very well describe the observed strongly sub-Lorentzian behavior in the 500–600 cm−1 region. These experimental results open renewed perspectives for studies of the past climate of Mars and extrasolar analogues.
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.
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Hsinle Lin, Yang Lei, Xiaojuan Feng, J. T. Zhang,
Discovery of New Lines in the R9 Multiplet of the 2v3 Band of 12CH4,
Physical Review Letters, 2019, Volume 122, Issue 1, Pages 013002,
DOI: 10.1103/PhysRevLett.122.013002.
Annotation
We present the first results for resolving methane (CH4) line transition frequencies down to the kilohertz level for overlapping lines using comb-linked cavity ring-down spectroscopy, while most available laboratory measurements, having resolution at the megahertz level, cannot separate merged lines. To demonstrate the technique, Lamb-dip spectra and linear-absorption spectra were used to identify overlapped lines of vibration-rotation spectra in the R9 multiplet of the 2v3 band. Three new weak lines were found for the first time. The experimental methods are extensible to other important bands of CH4 and many other gas-phase molecules, and should provide a more detailed understanding of molecular structure and line parameters for future high-precision studies.
Journal
Physical Review Letters [Phys. Rev. Lett.], The American Physical Society,
ISSN: 1079-7114, http://prl.aps.org/.
"In the firm belief that an understanding of the nature of the physical universe will be of benefit to all humanity, the Society shall have as its objective the advancement and diffusion of the knowledge of physics."
The divisions, topical groups, forums, and sections play a vital role in the American Physical Society. Units aid the Society in fulfilling its mission to “advance and diffuse the knowledge of physics.” As part of a Society committed to member participation, the units provide opportunities for members to interact with colleagues with similar interests and to keep abreast of new developments in their specialized fields.
Thierry Louge, Mohamed Hedi Karray, Bernard Archimède, Zakaria Maamar, Michael Mrissa,
Semantic Web Services Composition in the astrophysics domain: Issues and solutions,
Future Generation Computer Systems, 2019, Volume 90, Pages 185-197,
DOI: 10.1016/j.future.2018.07.063, https://doi.org/10.1016/j.future.2018.07.063.
Annotation
Semantic Web services (SWS) have been hailed for their role in realizing the potential of composing services in the context of service-oriented computing. However, many application domains, such as astrophysics, require a major rethinking of how service composition should take place despite his potential. In this paper, we describe an approach for automatic, user-friendly SWS composition for the astrophysics domain that features certain particularities like correlated or optional inputs, aggregates, and inclusion of non-Web services. The approach selects the best SWSs using non-functional requirements along with users’ previous experience feedback and is demonstrated using some real astrophysics services.
Having been a very successful platform for 16 years for discussion and presentation of high quality papers in the field of computer science and computer systems, Future Generation Computer Systems has matured beyond its original aims and scope. Therefore it was decided to broaden the aims and scope especially towards the application of large computer systems being the domain of computational science research. The emphasis will now be on new, high quality, original work in the field of:
New system architectures (among others for embedded computing)
Resource management strategies
Run-time support systems for advanced computing
WEB and Internet based applications of computing
Large-scale scientific and engineering computing (including HPCN)
Modelling and simulation methods
Advanced methods for data interpretation
Complex system simulations
New numerical algorithms
New solver methods (particle methods, natural solvers etc.)
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C. Sydow, Oleg Ulenikov, E. S. Bekhtereva, Olga V. Gromova, P.A. Glushkov, Christof Maul, S. Bauerecker, Extended analysis of the FTIR high–resolution spectrum of D232S in the region of the ν2 band,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 224, Pages 460-473,
DOI: 10.1016/j.jqsrt.2018.12.007.
Annotation
The high resolution infrared spectra of dideuterated hydrogen sulfide D2S were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zürich prototype ZP2001) and analyzed in the ν2 fundamental band region, 750–1200 cm-1. The 1742 transitions (which is more than two times more than in the preceding analogous studies) were assigned in the experimental spectra to the ν2 band (the maximum values of the quantum numbers are Jmax=30 and Kmaxa=21). The subsequent weighted fit of experimentally assigned transitions was made with the Watson Hamiltonian, resulting in a set of 34 parameters which reproduces the initial 535 infrared ro–vibrational energy values from 1742 experimental line positions with a root mean square deviation drms=1.31*10-4 cm-1. An analysis of 280 experimental ro–vibrational line intensities (324 transitions) of the ν2 band was made using the Hartmann–Tran profile of individual lines, and the results were applied then 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 dependent” parameters reproduce the initial line strengths with the drms=2.5%. A list of 1742 experimental transitions of D2S is generated together with the presentation of their individual line strengths calculated on the basis of the obtained effective dipole moment parameters.
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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.
Jidong Lidu, Yanjundu Yanjun, Peng Zhimin, Yanjun Ding,
Measurements of spectroscopic parameters of CO2 transitions for Voigt, Rautian, Galatry and speed-dependent Voigt profiles near 1.43 μm using the WM-DAS method,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 224, Pages 197-205,
DOI: 10.1016/j.jqsrt.2018.11.014.
Annotation
Linestrengths, self-broadening and narrowing coefficients for 8 absorption transitions of CO2 near 1.43 µm were measured using the wavelength modulation direct absorption spectroscopy (WM-DAS) at 300–1000 K and 5–20 kPa. The SNR was enhanced to 1500 for the peak absorbance around 5% at room temperature and remains at 550 for the peak absorbance around 1% at high temperatures by use of the WM-DAS method. The Voigt, Rautian, Galatry and quadratic speed-dependent Voigt profiles were used to recover the absorbance and retrieve the best-fit spectroscopic parameters and their temperature dependence. The quadratic speed-dependent Voigt profile was found to give the best combination of accuracy and robust lineshape parameters. The measured linestrengths and self-broadening coefficients compare well with the available values listed in the HITRAN/HITEMP database. The self-narrowing coefficients were also determined for GP, RP and qSDVP with analyses of the uncertainties in these spectroscopic parameters.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
B. A. Voronin, N.N. Lavrentieva, S. S. Voronina, E. A. Shevchenko, A. A. Fedorova,
Self-Broadening and Carbon-Dioxide Broadening of Lines of the H2S Molecule,
Optics and Spectroscopy, 2018, Volume 124, Issue 5, Pages 618-623,
DOI: 10.1134/S0030400X18050247.
Annotation
Carbon-dioxide-broadening coefficients and self-broadening coefficients of lines of the main isotopic modification of Н2S are estimated on the basis of literature data. The J′-dependences of the above line-profile parameters of the hydrogen-sulfide molecule are examined. In the case of CO2 broadening, the half-widths of lines are calculated by a semiempirical method based on a parametric modification of the impact semiclassical model; the model parameters were determined from the fit to experimental data.
Optics and Spectroscopy (Optika i spektroskopiya), founded in 1956, presents original and review papers in various fields of modern optics and spectroscopy in the entire wavelength range from radio waves to X-rays. Coverage includes problems of theoretical and experimental spectroscopy of atoms, molecules, and condensed state, lasers and the interaction of laser radiation with matter, physical and geometrical optics, holography and physical principles of optical instrument making.
Katy L.Chubb, Olga Naumeno, Stefan Keely, Sebestiano Bartolotto, Skye Macdonald, Mahmoud Mukhtar, Andrey Grachov, Joe White, Eden Coleman, Anwen Liu, Alexander Z.Fazliev, Elena R.Polovtseva, Veli-Matti Horneman, Alain Campargue, Tibor Furtenbacher, Attila G.Császár, Sergei N.Yurchenko, Jonathan Tennyson,
Marvel analysis of the measured high-resolution rovibrational spectra of H232S,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 218, Pages 178-186,
DOI: 10.1016/j.jqsrt.2018.07.012, https://doi.org/10.1016/j.jqsrt.2018.07.012.
Annotation
44 325 measured and assigned transitions of H232S, the parent isotopologue of the hydrogen sulfide molecule, are collated from 33 publications into a single database and reviewed critically. Based on this information, rotation-vibration energy levels are determined for the ground electronic state using the Measured Active Rotational-Vibrational Energy Levels (Marvel) technique. The ortho and para principal components of the measured spectroscopic network of H232S are considered separately. The verified set of 25 293 ortho- and 18 778 para- H232S transitions determine 3969 ortho and 3467 para energy levels. The Marvel results are compared with alternative data compilations, including a theoretical variational linelist.
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.
Agniva Banerjee, Julien Mandon, Frans Harren, David H Parker,
Collision-Induced Absorption between O2-CO2 for the a 1∆g (v=1) ← X 3∑g - (v=0) transition of molecular oxygen at 1060 nm,
Physical Chemistry Chemical Physics, 2018,
DOI: 10.1039/C8CP06778C.
Annotation
Collision-induced absorption between O2 and CO2 molecules associated with the a¹∆g (v=1) ← X³∑g⁻ (v=0) band of oxygen around 1060 nm was measured using cavity ring-down spectroscopy. The lineshape for this transition is measured for the first time, and the integrated cross-section is found to be smaller than the only previous report. For pure oxygen, we find an integrated absorption value of (2.10 ± 0.31) × 10⁻⁴ cm⁻²amg⁻² which is in good agreement with the previous reported values. For O2-CO2 collisions we report an integrated value of (6.37 ± 1.09) × 10⁻⁵ cm⁻²amg⁻² which is small but still significant and not accounted for by theory.
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.
Raúl Z. Martínez, Dionisio Bermejo, Piotr Wcislo, Franck Thibault Journal of Raman Spectroscopy (1), November , DOI:,
Accurate wavenumber measurements for the S0(0), S0(1), and S0(2) pure rotational Raman lines of D2,
Journal of Raman Spectroscopy, 2018, Volume 50, Issue 1,
DOI: 10.1002/jrs.5499.
Annotation
We present accurate measurements for the wavenumbers of the S0(0), S0(1), and S0(2) pure rotational Raman lines in D2. Our measurements improve the accuracy of the previously available experimental data by an order of magnitude. They also show complete agreement with the state‐of‐the‐art ab initio calculations of the D2 rotational splitting, which include both relativistic and Quantum electrodynamics (QED) corrections. Accurate wavenumbers for the S0(0), S0(1), and S0(2) pure rotational Raman lines of D2 are presented. Our measurements improve the accuracy of the previously available experimental data by an order of magnitude and show complete agreement with state‐of‐the‐art ab initio calculations.
An International Journal for Original Work in all Aspects of Raman Spectroscopy, including Higher Order Processes, and also Brillouin and Rayleigh Scattering.
Wiley's Scientific, Technical, Medical, and Scholarly (STMS) business, also known as Wiley-Blackwell, serves the world's research and scholarly communities, and is the largest publisher for professional and scholarly societies. Wiley-Blackwell's programs encompass journals, books, major reference works, databases, and laboratory manuals, offered in print and electronically. Through Wiley InterScience, we provide online access to a broad range of STMS content through licensing agreements.
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L. A. Surin, I. V. Tarabukin, S. Schlemmer, Y. N. Kalugina, and A. van der Avoird,
Ab initio potential and rotational spectra of the CO–N2 complex,
The Journal of Chemical Physics, 2018, Volume 148, Pages 044313,
DOI: 10.1063/1.5013115, https://doi.org/10.1063/1.5013115.
Annotation
Ab initio calculations of the intermolecular potential energy surface (PES) of CO–N2 have been carried out using the closed-shell single- and double-excitation coupled cluster approach with a non-iterative perturbative treatment of triple excitations method and the augmented correlation-consistent quadruple-zeta (aug-cc-pVQZ) basis set supplemented with midbond functions. The global minimum (De = 117.35 cm−1) of the four-dimensional PES corresponds to an approximately T-shaped structure with the N2 subunit forming the leg and CO the top. The bound rovibrational levels of the CO–N2 complex were calculated for total angular momenta J = 0–8 on this intermolecular potential surface. The calculated dissociation energies D0 are 75.60 and 76.79 cm−1 for the ortho-N2 (A-symmetry) and para-N2 (B-symmetry) nuclear spin modifications of CO–N2, respectively. Guided by these bound state calculations, a new millimeter-wave survey for the CO–N2 complex in the frequency range of 110-145 GHz was performed using the intracavity OROTRON jet spectrometer. Transitions not previously observed were detected and assigned to the subbands connecting the K = 0 and 1, (jCO, jN2) = (1, 0) states with a new K = 1, (jCO, jN2= (2, 0) state. Finally, the measured rotational energy levels of the CO–N2 complex were compared to the theoretical bound state results, thus providing a critical test of the quality of the PES presented. The computed rovibrational wave functions were analyzed to characterize the nature of the different bound states observed for the two nuclear spin species of CO–N2.
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.
Sergei N. Yurchenko, Henry Williams, Paul C. Leyland, Lorenzo Lodi, Jonathan Tennyson,
ExoMol linelists XXVIII: the rovibronic spectrum of AlH,
Monthly Notices of the Royal Astronomical Society, 2018, Volume 479, Issue 1, Pages 1401–1411,
DOI: 10.1093/mnras/sty1524, https://doi.org/10.1093/mnras/sty1524.
Annotation
A new line list for AlH is produced. The WYLLoT line list spans two electronic states X1Σ+ and A1Π. A diabatic model is used to model the shallow potential energy curve of the A1Π state, which has a strong pre-dissociative character with only two bound vibrational states. Both potential energy curves are empirical and were obtained by fitting to experimentally derived energies of the X1Σ+ and A1Π electronic states using the diatomic nuclear motion codes dpotfit and duo. High-temperature line lists plus partition functions and lifetimes for three isotopologues 27AlH, 27AlD, and 26AlH were generated using ab initio dipole moments. The line lists cover both the X–X and A–X systems and are made available in electronic form at the 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.
A.Boughdiri, L.Manceron, N.Maaroufi, M.Rotger, H.Arouia,
Measurements of line intensities for some lines of methyl iodide in the ν5 and ν3 + ν6 bands,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 221, Pages 147-154,
DOI: 10.1016/j.jqsrt.2018.10.004, https://doi.org/10.1016/j.jqsrt.2018.10.004.
Annotation
The line intensities for RR- and PP- sub-branch transitions in the ν5 and ν3 + v6 bands of CH3I are measured for the first time for 270 lines with 5 ≤ J ≤ 40 and 4 ≤ K ≤ 11 using a multi-pressure fitting method with a Voigt profile. Seven spectra have been recorded using the Bruker IFS125HR Fourier Transform Spectrometer at the AILES beamline of SOLEIL Synchrotron with a resolution of 0.002 cm−1 for pressures between 0.270 and 2.433 mbar. Line intensities are analyzed and discussed as a function of the rotational quantum numbers. On average, the accuracy of the measured data is estimated to be about 4.5% for the two bands.
The measured line intensities have been used to derive the vibrational transition moment, the Herman–Wallis parameters as well as the intensities of the two bands. The values for the band strengths of the ν5 and ν3 + v6are respectively 46.47 ± 2.63 cm−2 atm−1 and 14.79 ± 1.60 cm−2 atm−1. The measured line intensities were reproduced with mean values of difference of about 8.3% and 3.8% for the ν5 and ν3 + v6 bands respectively.
At pressure used in this work, analysis of the overlapped line using the Rosenkranz profile demonstrates a negligible line-mixing effect on line intensities.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
E.V. Karlovets, A.D. Sidorenko, Peter Čermák, D. Mondelain, S. Kassi, Valery Perevalov, A. Campargue,
The 13CO2 absorption spectrum by CRDS near 1.74 µm,
Journal of Molecular Spectroscopy, 2018, Volume 354, Pages 54-59,
DOI: 10.1016/j.jms.2018.10.003.
Annotation
The 1.74 µm spectral region corresponds to a very weak absorption interval of carbon dioxide (or “transparency window”) of particular importance to sound the deep atmosphere and the surface of Venus. In the present work, we extend the characterization of this spectral interval by the study of the 13CO2 isotopologues by high sensitivity cavity ring down spectroscopy (CRDS) with a highly enriched 13C sample. Indeed, in spite of their low natural abundances, the 13C minor isotopologues (in particular 16O13C18O with natural abundance less than 4.5 × 10−5) contribute importantly to the small residual opacity. In the studied 5694–5851 cm−1 spectral interval about 980 lines with intensity values as low as a few 10−30 cm/molecule at 296 K were detected. On the basis of the predictions of effective Hamiltonian models, the measured CO2 transitions were assigned to six isotopologues: 12C16O2, 13C16O2, 16O12C18O, 16O13C18O, 16O13C17O and 13C18O2. A total of 20 bands were assigned to the 13C isotopologues. Six of them are newly reported while the set of observed rotational transitions is enlarged for the others. The spectroscopic parameters of nineteen 13CO2 bands are determined from standard band-by-band analysis (typical rms deviations of the line positions are 8 × 10−4 cm−1).
The new data show an overall good agreement with the Carbon Dioxide Spectroscopic Databank (CDSD-296), HITRAN2016 database and ab initio CO2 line lists. The previously identified issue related to the mixing of line intensities with CDSD or ab initio origins in the HITRAN database is illustrated by the 41104-00001 band of 13C16O2. A general discussion of the bands affected by this issue in the HITRAN2016 list is included.
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.
S.N.Mikhailenko, D.Mondelain, E.V.Karlovets, S.Kassi, A.Campargue,
Comb-Assisted Cavity Ring Down Spectroscopy of 17O enriched water between 6667 and 7443 cm−1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 206, Pages 163-171,
DOI: 10.1016/j.jqsrt.2017.10.023, https://doi.org/10.1016/j.jqsrt.2017.10.023.
Annotation
The room temperature absorption spectrum of water vapour highly enriched in 17O is studied by Comb Assisted-Cavity Ring Down Spectroscopy (CA-CRDS) near 1.4 µm. The investigated spectral region (6667–7443 cm−1) is a strong absorbing region corresponding to the first hexade of interacting vibrational states. As a consequence of the high sensitivity of the recordings (Noise Equivalent Absorption, αmin∼ 10−10 cm−1), a series of spectra could be recorded at very low pressure (less than 0.1 Torr) allowing for accurate determination of line centres and the spectral resolution of highly blended multiplets. For instance, 85 lines of the main isotopologue located near much stronger lines are measured for the first time.
The assignments were performed using known experimental energy levels as well as calculated line lists based on the results of Schwenke and Partridge. Overall, the experimental list includes 9144 water lines which were assigned to 9988 transitions of six isotopologues (H216O, H217O, H218O, HD16O, HD17O and HD18O). Their intensities span six orders of magnitude from 10−27 to 10−21 cm/molecule at 296 K.
Most of the new results concern the H217O isotopologue: more than 2300 new lines were measured, 64 new levels were determined and seven levels were corrected. In the case of HD17O, 152 new transitions were assigned and ten levels were newly determined. The center values of non-blended lines are reported with an accuracy better than 3 MHz (10−4 cm−1) which represents an improvement compared to previous determinations. The comparison to the water vapor line list provided by the recently released 2016 version of the HITRAN database reveals a number of issues.
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. N. Sinitsa, V. I. Serdyukov, E. R. Polovtseva, A. D. Bykov, A. P. Shcherbakov,
Study of the Water Vapor Absorption Spectrum in the Visible Spectral Region from 19480 to 20500 cm−1,
Atmospheric and Oceanic Optics, 2018, Volume 31, Issue 4, Pages 329–334,
DOI: 10.1134/S1024856018040115, https://doi.org/10.1134/S1024856018040115.
Annotation
The vibrational-rotational absorption spectrum of water vapor was recorded and analyzed in the visible spectral region from 19480 to 20500 cm−1. The measurements were carried out using an IFS-125M Fourier spectrometer with a resolution of 0.05 cm−1 at a pressure of 26.3 mbar, a temperature of (24 ± 1)°C, and optical path 24 m. We used a multipass White cell with a base length of 60 cm. A light-emitting diode was used as a radiation source. The signal-to-noise ratio was about 20000. The list of more than 420 lines has been compiled as a result of the analysis the spectrum, which includes line centers, intensities, and quantum vibrational-rotational numbers. More than 220 vibrational-rotational energy levels of 21 upper vibrational states have been determined from the experimental data.
Journal
Atmospheric and Oceanic Optics [Atmos.Oceanic Optics], Наука,
ISSN: 0235-6880, http://ao.iao.ru/en/home/.
Atmospheric and Oceanic Optics is the English edition of the Russian monthly academic journal Optika Atmosfery i Okeana translated and published by the Institute of Atmospheric Optics.
The Atmospheric and Oceanic Optics presents experimental and theoretical articles relevant to a wide range of problems of atmospheric and ocean optics, ecology, and Earth's climate. The journal's coverage includes:
- scattering and transfer of optical waves,
- spectroscopy of atmospheric gases,
- turbulent and nonlinear optical phenomena,
- adaptive optics,
- remote (ground-based, airborne, and spaceborne) sensing of the atmosphere and the surface,
- methods for solution of inverse problems,
- new equipment for optical investigations,
- development of computer programs and databases for optical studies.
Specialized issues of the journal regularly present proceedings of regional and international scientific conferences and meetings, such as Siberian Aerosols and Atomic and Molecular Pulsed Lasers (AMPL). Various topical issues are devoted to studies of atmospheric ozone, adaptive, nonlinear, and coherent optics, regional climate-ecological monitoring, and other subjects.
V. Malathy Devi, Robert Gamache, Bastien Vispoel, Candice L. Renaud, D. Chris Benner, Mary Ann H. Smith, Thomas A Blake, Robert L. Sams, Line shape parameters of air-broadened water vapor transitions in the ν1 and ν3 spectral region,
Journal of Molecular Spectroscopy, 2018, Volume 348, Pages 13-36,
DOI: 10.1016/j.jms.2017.11.011.
Annotation
A Bruker IFS-120HR Fourier transform spectrometer located at the Pacific Northwest National Laboratory (PNNL) in Richland, Washington was used to record a series of spectra of pure H2O and air-broadened H2O in the regions of the ν1 and ν3 bands (3450-4000 cm⁻¹) at different pressures, temperatures and volume mixing ratios of H2O in air. Eighteen high-resolution, high signal-to-noise (S/N) ratio absorption spectra were recorded at T = 268, 296 and 353 K using two temperature-controlled absorption cells with path lengths of 9.906(1) and 19.95(1) cm. The resolution of the spectra recorded with the 9.906 cm and 19.95 cm absorption cells was 0.006 and 0.008 cm⁻¹, respectively. A multispectrum nonlinear least squares fitting technique was employed to fit all the eighteen spectra simultaneously to retrieve 313 accurate line positions, 315 intensities, 229 Lorentz air-broadened half-width and 213 air-shift coefficients and their temperature dependences (136 for air-broadened width and 128 for air-shift coefficients, respectively). Room temperature self-broadened half-width coefficients for 209 transitions and self-shift coefficients for 106 transitions were also measured. Line mixing coefficients were experimentally determined for isolated sets of 10 transition pairs for H2O-air and 8 transition pairs for H2O-H2O using the off-diagonal relaxation matrix element formalism, and 85 quadratic speed dependence parameters were measured. Modified Complex Robert-Bonamy (MCRB) calculations of self-, and air-broadened (from N2- and O2-broadening) half-width and air-shift coefficients, and temperature dependence exponents of air-broadened half-width coefficients are made. The measurements and calculations are compared with each other and with similar parameters reported in the literature.
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.
O.N. Ulenikov, O.V.Gromova, E.S.Bekhtereva, N.V.Kashirina, C.Sydow, M.Schiller, T.Blinzer, S.Bauerecker,
First high resolution ro–vibrational analysis of C2HD3 in the region of the ν12 band,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 218, Pages 86-99,
DOI: 10.1016/j.jqsrt.2018.07.002, https://doi.org/10.1016/j.jqsrt.2018.07.002.
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.
Michaël Rey, Andrei V.Nikitin, Bruno Bézard, Pascal Rannou, Athena Coustenis, Vladimir G.Tyuterev,
New accurate theoretical line lists of 12CH4 and 13CH4 in the 0–13400 cm-1 range: Application to the modeling of methane absorption in Titan’s atmosphere,
Icarus, 2018, Volume 303, Pages 114-130,
DOI: 10.1016/j.icarus.2017.12.045, https://doi.org/10.1016/j.icarus.2017.12.045.
Annotation
The spectrum of methane is very important for the analysis and modeling of Titan’s atmosphere but its insufficient knowledge in the near infrared, with the absence of reliable absorption coefficients, is an important limitation. In order to help the astronomer community for analyzing high-quality spectra, we report in the present work the first accurate theoretical methane line lists (T = 50–350 K) of 12CH4 and 13CH4 up to 13400 cm-1 ( > 0.75 µm). These lists are built from extensive variational calculations using our recent ab initio potential and dipole moment surfaces and will be freely accessible via the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru). Validation of these lists is presented throughout the present paper. For the sample of lines where upper energies were available from published analyses of experimental laboratory 12CH4 spectra, small empirical corrections in positions were introduced that could be useful for future high-resolution applications. We finally apply the TheoRetS line list to model Titan spectra as observed by VIMS and by DISR, respectively onboard Cassini and Huygens. These data are used to check that the TheoReTS line lists are able to model observations. We also make comparisons with other experimental or theoretical line lists. It appears that TheoRetS gives very reliable results better than ExoMol and even than HITRAN2012, except around 1.6 µm where it gives very similar results. We conclude that TheoReTS is suitable to be used for the modeling of planetary radiative transfer and photometry. A re-analysis of spectra recorded by the DISR instrument during the descent of the Huygens probe suggests that the CH4 mixing ratio decreases with altitude in Titan’s stratosphere, reaching a value of ~10-2 above the 110 km altitude.
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.
Marco Minissale, Thomas Zanon-Willette, Pascal Jeseck, Corinne Boursier, Christof Janssen,
First pressure shift measurement of ozone molecular lines at 9.54 μm using a tunable quantum cascade laser,
Journal of Molecular Spectroscopy, 2018, Volume 348, Pages 103-113,
DOI: 10.1016/j.jms.2017.12.009, https://doi.org/10.1016/j.jms.2017.12.009.
Annotation
Using a free-running distributed-feedback quantum cascade laser (QCL) emitting at 9.54 μm, the pressure shift parameters of four intense rovibrational transitions in the ν3 fundamental band of ozone induced by oxygen (O2), air and the noble gases helium (He), argon (Ar), and xenon (Xe) are obtained by employing second harmonic detection. The experimental analysis comprises a full uncertainty budget and provides line shift data which are traceable to SI. The high density of transitions in the ν3 spectral region of ozone make this region particularly difficult to study with more commonly used techniques such as Fourier transform spectroscopy. The comparatively high spectral resolution of the QCL in the MHz range, on the contrary, allows to measure molecular shifts at relatively low pressures (from 2 to 70 hPa), thus reducing the impact of spectral congestion due to pressure broadening of molecular lines. The comparison of our results with published data shows that presently recommended values for the pressure shift are too low in this region. This observation is corroborated by semi-classical calculations using the Robert-Bonamy formalism. A slight negative J dependence, already observed in other ozone vibrational bands, is predicted. Systematic use of our technique could be very useful to support this hypothesis and to make up for the lack of shift parameters for ozone ν3 transitions in molecular spectral databases. A subsequent stabilization of the QCL onto an optical frequency comb will open up possibilities to perform metrological measurements of Doppler-free molecular lines.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
A.Barbe, E.Starikova, M.R.De Backer, Vl.G.Tyuterev,
Analyses of infrared FT spectra of asymmetric ozone isotopologue 16O16O18O in the range 950–3850 cm−1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 218, Pages 231-247,
DOI: 10.1016/j.jqsrt.2018.06.022, https://doi.org/10.1016/j.jqsrt.2018.06.022.
Annotation
Fifteen bands of the most abundant asymmetric ozone isotopomer 16O16O18O were observed in new spectra generated from various 18O2/16O2 mixtures in the 950–3850 cm−1 range. These bands were fully analyzed, leading to the assignment of a total of 9976 transitions, corresponding to 7030 upper state rovibrational energy levels. The analyses include also six “dark” vibrational states perturbing upper states of the observed bands through anharmonic and Coriolis resonance coupling. The modeling of very congested spectra simultaneously containing lines of six isotopic species resulted to the root mean squares deviations that vary from 0.001 to 0.003 cm−1 in line positions, not exceeding the experimental accuracy. To this end, two different approaches both guided by the ab initio theory were employed. Below 2500 cm−1, all the interacting vibrational states involved in the usual polyad scheme corresponding to the same total stretching excitation were observed. In these cases all symmetry allowed Coriolis and anharmonic coupling terms were initially predicted from ab initio potential energy surface (PES) using the contact transformation method. The major coupling terms were then held fixed to theoretical values during the least-square fits of the observed transitions in order to avoid correlations among adjusted parameters. Above 2500 cm−1, some bands were too weak to be observed. In these cases, the observations did not permit including complete stretching polyads and we used truncated effective models, for which the theory helped to predict initial values of the band centers, their assignments and vibrational dependence of Av, Bv, Cv rotational constants. The final comparison of fifteen experimentally detected and ab initio band centers of 16O16O18O gave the rms deviation of 0.59 cm−1. This drops down to 0.09 cm−1 when using the PES that had been empirically optimized to 16O3 data. The (observed-predicted) rms deviation for Av and Bv is very small - about 0.1%. Average deviations for Cv are somewhat larger ∼0.8% as they are affected by Coriolis resonances. Effective dipole transition moment parameters were either fitted or estimated from a qualitative comparison of observed and simulated spectra involving overlapping contributions of various isotopic species. The line lists built from data reduction models containing about 51,100 transitions are provided in Supplementary 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.
Krzysztof Pachucki, Jacek Komasa,
Nonrelativistic energy levels of HD,
Physical Chemistry Chemical Physics, 2018, Volume 20, Issue 41, Pages 26297-2630,
DOI: 10.1039/C8CP05493B.
Annotation
Nonadiabatic exponential functions are employed to solve the four-body Schrödinger equation. Nonrelativistic bound energy levels of the HD molecule are calculated to the relative accuracy of 10−12–10−13, which is the first step toward highly accurate prediction of dissociation and transition energies. Such energies, in connection with equally accurate experimental data, will enable refinement of the physical constant and aid the search for deviations caused by yet unknown interactions at the atomic scale.
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.
Yu. I. Baranov,
Collision-induced absorption in the region of the ν2 + ν3 band of carbon dioxide,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 345, Pages 11-16,
DOI: 10.1016/j.jms.2017.11.005, https://doi.org/10.1016/j.jms.2017.11.005.
Annotation
The IR absorption spectra of pure carbon dioxide in the region of the forbidden ν2 + ν3 vibrational transition at 3004 cm−1 have been recorded using a Fourier-transform spectrometer. A multipass-optical cell with the path length of 100 m was used in the study. The data were taken at room temperature of 294.8 K with a resolution of 0.02 cm−1 over the spectral region 2500–3500 cm−1. A sample pressures varied from 207 to 463 kPa (2.04–4.57 atm). The measured binary absorption coefficients provide the band integrated intensity value of (2.39 ± 0.04) ∗ 10−4 cm−2 amagat−2. The result is compared with those from previous works. The observed band profile features 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.
E.V.Karlovets, P.Čermák, D.Mondelain, S.Kassi, A.Campargue, S.A.Tashkun, V.I.Perevalov,
Analysis and theoretical modeling of the 18O enriched carbon dioxide spectrum by CRDS near 1.74 µm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 217, Pages 73-85,
DOI: 10.1016/j.jqsrt.2018.05.017, https://doi.org/10.1016/j.jqsrt.2018.05.017.
Annotation
The very weak absorption spectrum of the minor isotopologues of carbon dioxide near 1.74 µm (5702–5879 cm−1) is studied by high sensitivity cavity ring down spectroscopy (CRDS) with an 18O enriched sample. The investigated spectral region corresponds to a transparency window of very weak opacity which is of particular interest for Venus. Very weak lines with intensity value as low as 10−30 cm/molecule at 296 K are measured. On the basis of the predictions of the effective Hamiltonian models, 3202 lines of nine carbon dioxide isotopologues - 12C16O2, 16O12C18O, 16O12C17O, 16O13C18O, 16O13C17O, 17O12C18O, 17O13C18O, 12C18O2 and 13C18O2 - were rovibrationnally assigned to 59 bands, 44 of which were observed for the first time. The accurate spectroscopic parameters of 53 bands are determined from standard band-by-band analysis (typical rms deviations of the line positions are 8 × 10−4 cm−1). Three bands are found to be strongly perturbed by resonance first order Coriolis interaction. The new measured line intensities allowed determining or improving the ΔP = 8 sets of the effective dipole moment (EDM) parameters for five non-symmetrical isotopologues - 16O12C18O, 16O12C17O, 16O13C18O, 16O13C17O and 17O12C18O - and ΔP = 9 sets for the 16O12C18O and 12C18O2 isotopologues (P = 2V1+ V2+ 3V3 is the polyad number, Vi being the vibrational quantum numbers). The set of EDM parameters available for eleven isotopologues is used to discuss their isotopic dependence.
These newly observed bands provide critical validation tests for the most recent spectroscopic databases. The comparison to the Carbon Dioxide Spectroscopic Databank (CDSD-296), HITRAN2016 database and ab initio Ames line list is presented. Deficiency is evidenced for the weak 41104–00001 band of 16O12C18O in the HITRAN2016 list and identified as due to inaccurate CDSD intensities which were preferred to ab initio intensities.
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.
Pablo Márquez-Neila, Chloe Fisher, Raphael Sznitman and Kevin Heng,
Supervised machine learning for analysing spectra of exoplanetary atmospheres,
Nature Astronomy, 2018, Volume 2, Pages 719–724,
DOI: 10.1038/s41550-018-0504-2, https://doi.org/10.1038/s41550-018-0504-2.
Annotation
The use of machine learning is becoming ubiquitous in astronomy1–3, but remains rare in the study of the atmospheres of exoplanets. Given the spectrum of an exoplanetary atmosphere, a multi-parameter space is swept through in real time to find the best-fit model4–6. Known as atmospheric retrieval, this technique originates in the Earth and planetary sciences7. Such methods are very time-consuming, and by necessity there is a compromise between physical and chemical realism and computational feasibility. Machine learning has previously been used to determine which molecules to include in the model, but the retrieval itself was still performed using standard methods8. Here, we report an adaptation of the ‘random forest’ method of supervised machine learning9,10, trained on a precomputed grid of atmospheric models, which retrieves full posterior distributions of the abundances of molecules and the cloud opacity. The use of a precomputed grid allows a large part of the computational burden to be shifted offline. We demonstrate our technique on a transmission spectrum of the hot gas-giant exoplanet WASP-12b using a five-parameter model (temperature, a constant cloud opacity and the volume mixing ratios or relative abundances of molecules of water, ammonia and hydrogen cyanide)11. We obtain results consistent with the standard nested-sampling retrieval method. We also estimate the sensitivity of the measured spectrum to the model parameters, and we are able to quantify the information content of the spectrum. Our method can be straightforwardly applied using more sophisticated atmospheric models to interpret an ensemble of spectra without having to retrain the random forest. A method of atmospheric retrieval for exoplanets that uses supervised ‘random forest’ machine learning, less time-consuming than standard techniques, is presented. Tests on Hubble spectra of WASP-12b give results consistent with standard atmospheric retrievals.
References
1. Banerji, M. et al. Galaxy Zoo: reproducing galaxy morphologies via machine learning. Mon. Not. R. Astron. Soc. 406, 342–353 (2010).
2. Graff, P., Feroz, F., Hobson, M. P. & Lasenby, A. SKYNET: an efficient and robust neural network training tool for machine learning in astronomy. Mon. Not. R. Astron. Soc. 441, 1741–1759 (2014).
3. Pearson, K. A., Palafox, L. & Griffith, C. A. Searching for exoplanets using artificial intelligence. Mon. Not. R. Astron. Soc. 474, 478–491 (2018).
4. Madhusudhan, N. & Seager, S. A temperature and abundance retrieval method for exoplanet atmospheres. Astrophys. J. 707, 24–39 (2009).
5. Benneke, B. & Seager, S. Atmospheric retrieval for super-Earths: uniquely constraining the atmospheric composition with transmission spectroscopy. Astrophys. J. 753, 100 (2012).
6. Line, M. R. et al. Information content of exoplanetary transit spectra: an initial look. Astrophys. J. 749, 93 (2012).
7. Rodgers, C. D. Inverse Methods for Atmospheric Sounding: Theory and Practice (World Scientific, Singapore, 2000).
8. Waldmann, I. P. Dreaming of atmospheres. Astrophys. J. 820, 107 (2016).
9. Ho, T. K. The random subspace method for constructing decision forests. IEEE Trans. Pattern Anal. Mach. Intell. 20, 832–844 (1998).
10. Breiman, L. Random forests. Mach. Learn. 45, 5–32 (2001).
11. Heng, K. & Kitzmann, D. The theory of transmission spectra revisited: a semi-analytical method for interpreting WFC3 data and an unresolved challenge. Mon. Not. R. Astron. Soc. 470, 2972–2981 (2017).
Journal
Nature Astronomy [Nature Astronomy], Springer International Publishing AG.
Publishing house
Springer International Publishing AG,
Springer International Publishing AG.
Sergei N. Yurchenko, Ahmed F. Al-Refaie, Jonathan Tennyson,
ExoCross: a general program for generating spectra from molecular line lists,
Astronomy and Astrophysics, 2018, Volume 614, no. A131,
DOI: 10.1051/0004-6361/201732531, https://doi.org/10.1051/0004-6361/201732531.
Annotation
ExoCross is a Fortran code for generating spectra (emission, absorption) and thermodynamic properties (partition function, specific heat etc.) from molecular line lists. Input is taken in several formats, including ExoMol and HITRAN formats. ExoCross is efficiently parallelized showing also a high degree of vectorization. It can work with several line profiles such as Doppler, Lorentzian and Voigt and support several broadening schemes. Voigt profiles are handled by several methods allowing fast and accurate simulations. Two of these methods are new. ExoCross is also capable of working with the recently proposed method of super-lines. It supports calculations of lifetimes, cooling functions, specific heats and other properties. ExoCross can be used to convert between different formats, such as HITRAN, ExoMol and Phoenix. It is capable of simulating non-LTE spectra using a simple two-temperature approach. Different electronic, vibronic or vibrational bands can be simulated separately using an efficient filtering scheme based on the quantum numbers.
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.
Franz Schreier,
Comments on the Voigt function implementation in the Astropy and SpectraPlot.com packages,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 213, Pages 13-16,
DOI: 10.1016/j.jqsrt.2018.03.019, https://doi.org/10.1016/j.jqsrt.2018.03.019.
Annotation
The Voigt profile is important for spectroscopy, astrophysics, and many other fields of physics, but is notoriously difficult to compute. McLean et al. [1] [J. Electron Spectrosc. & Relat. Phenom., 1994] have proposed an approximation using a sum of Lorentzians. Our assessment indicates that this algorithm has significant errors for small arguments. After a brief survey of the requirements for spectroscopy we give a short list of both efficient and accurate codes and recommend implementations based on rational approximations.
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.
Loic Lechevallier, Semen Vasilchenko, Roberto Grilli, Didier Mondelain, Daniele Romanini, and Alain Campargue,
The water vapour self-continuum absorption in the infrared atmospheric windows: new laser measurements near 3.3 and 2.0 µm,
Atmospheric Measurement Techniques, 2018, Volume 11, Issue 1, Pages 2159-217,
DOI: 10.5194/amt-11-2159-2018, https://doi.org/10.5194/amt-11-2159-2018.
Annotation
The amplitude, the temperature dependence, and the physical origin of the water vapour absorption continuum are a long-standing issue in molecular spectroscopy with direct impact in atmospheric and planetary sciences. In recent years, we have determined the self-continuum absorption of water vapour at different spectral points of the atmospheric windows at 4.0, 2.1, 1.6, and 1.25µm, by highly sensitive cavity-enhanced laser techniques. These accurate experimental constraints have been used to adjust the last version (3.2) of the semi-empirical MT_CKD model (Mlawer-Tobin_Clough-Kneizys-Davies), which is widely incorporated in atmospheric radiative-transfer codes. In the present work, the self-continuum cross-sections, CS, are newly determined at 3.3µm (3007cm−1) and 2.0µm (5000cm−1) by optical-feedback-cavity enhanced absorption spectroscopy (OFCEAS) and cavity ring-down spectroscopy (CRDS), respectively. These new data allow extending the spectral coverage of the 4.0 and 2.1µm windows, respectively, and testing the recently released 3.2 version of the MT_CKD continuum. By considering high temperature literature data together with our data, the temperature dependence of the self-continuum is also obtained.
Atmospheric Measurement Techniques (AMT) is an international scientific journal dedicated to the publication and discussion of advances in remote sensing, in-situ and laboratory measurement techniques for the constituents and properties of the Earth’s atmosphere.
The main subject areas comprise the development, intercomparison and validation of measurement instruments and techniques of data processing and information retrieval for gases, aerosols, and clouds. The manuscript types considered for peer-reviewed publication are research articles, review articles, and commentaries.
AMT has an innovative two-stage publication process involving the scientific discussion forum Atmospheric Measurement Techniques Discussions (AMTD), which has been designed to:
foster scientific discussion;
maximize the effectiveness and transparency of scientific quality assurance;
enable rapid publication;
make scientific publications freely accessible.
In the first stage, papers that pass a rapid access peer-review are immediately published on the Atmospheric Measurement Techniques Discussions (AMTD) website. They are then subject to Interactive Public Discussion, during which the referees' comments (anonymous or attributed), additional short comments by other members of the scientific community (attributed) and the authors' replies are also published in AMTD. In the second stage, the peer-review process is completed and, if accepted, the final revised papers are published in AMT. To ensure publication precedence for authors, and to provide a lasting record of scientific discussion, AMTD and AMT are both ISSN-registered, permanently archived and fully citable.
Gang Li, Ruslan E. Asfin, Alexandra V. Domanskaya, Volker Ebert, He-broadening and shifting coefficients of HCl lines in the (1←0) and (2←0) infrared transitions,
Molecular Physics, 2018, Volume 116, Issue 23-24, Pages 3495-3502,
DOI: 10.1080/00268976.2018.1457805.
Annotation
We report experimental results on the broadening and shifting coefficients in a large interval of J quantum numbers in the fundamental and first overtone vibration–rotation bands of the HCl molecule in mixtures with helium. Many of the values, especially for the overtone transition, are novel. The uncertainties for the isotope-averaged broadening coefficients amount to 2% on average for the fundamental and 1.5% for the overtone bands. Shifts have a typical uncertainty of 3%.
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.
Viktor Werwein, Gang Li, Anton Serdyukov, Jens Brunzendorf, Olav Werhahn, Volker Ebert,
High-resolution Fourier transform measurements of air-induced broadening and shift coefficients in the 0002–0000 main isotopologue band of nitrous oxide,
Journal of Molecular Spectroscopy, 2018, Volume 348, Pages 68-78,
DOI: 10.1016/j.jms.2017.07.002, https://doi.org/10.1016/j.jms.2017.07.002.
Annotation
In the present study, we report highly accurate air-induced broadening and shift coefficients for the nitrous oxide (N2O) 0002–0000 band at 2.26 μm of the main isotopologue retrieved from high-resolution Fourier transform infrared (FTIR) measurements with metrologically determined pressure, temperature, absorption path length and chemical composition. Most of our retrieved air-broadening coefficients agree with previously generated datasets within the expanded (confidence interval of 95%) uncertainties. For the air-shift coefficients our results suggest a different rotational dependence compared to literature. The present study benefits from improved measurement conditions and a detailed metrological uncertainty description. Comparing to literature, the uncertainties of the previous broadening and shift coefficients are improved by a factor of up to 39 and up to 22, respectively.
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.
Bidoor AlSaif, Marco Lamperti, Davide Gatti, Paolo Laporta, Martin Fermann, Aamir Farooq, Oleg Lyulin, Alain Campargue, Marco Marangoni,
Notes. High accuracy line positions of the ν1 fundamental band of 14N216O,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 211, Pages 172-178,
DOI: 10.1016/j.jqsrt.2018.03.005, https://doi.org/10.1016/j.jqsrt.2018.03.005.
Annotation
The ν1 fundamental band of N2O is examined by a novel spectrometer that relies on the frequency locking of an external-cavity quantum cascade laser around 7.8 µm to a near-infrared Tm:based frequency comb at 1.9 µm. Due to the large tunability, nearly 70 lines in the 1240–1310 cm−1 range of the ν1 band of N2O, from P(40) to R(31), are for the first time measured with an absolute frequency calibration and an uncertainty from 62 to 180 kHz, depending on the line. Accurate values of the spectroscopic constants of the upper state are derived from a fit of the line centers (rms ≈ 4.8 × 10−6 cm−1 or 144 kHz). The ν1 transitions presently measured in a Doppler regime validate high accuracy predictions based on sub-Doppler measurements of the ν3 and ν3-ν1 transitions.
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.
Robert R. Gamache, Bastien Vispoel,
On the temperature dependence of half-widths and line shifts for molecular transitions in the microwave and infrared regions,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 217, Pages 440-452,
DOI: 10.1016/j.jqsrt.2018.05.019, https://doi.org/10.1016/j.jqsrt.2018.05.019.
Annotation
An expression was developed that correctly models the temperature dependence of the half-width over large temperature ranges and the temperature dependence of the line shift, even for cases where the line shift changes sign. The expression was derived from the expansion of the collisional cross-sections in a series of powers of the relative velocity of the radiator and perturber. Cutting off at two terms yields a complex double power law (DPL) expression, where the real and imaginary parts describe the temperature dependence of the half-width and line shift, respectively. Data were collected for more than 100 thousand transitions and the standard power law expression for the half-width and line shift were compared with the new double power law expression. It is shown that the double power law works well for all transitions, even those that exhibit unusual structure, which the standard power law cannot model. The DPL expression gives better results than the standard power law for all transitions studied and the DPL model gives good results for the temperature dependence of the line shift when it changes sign. The DPL model for the temperature dependence of the line shift was compared with the linear model, which is currently used on the HITRAN database. In all cases the DPL model gave much better results than the linear model no matter what temperature range was considered. The new formalism allows a substantial reduction in the number of parameters that need to be stored in databases and the same expression can be utilized in radiative transfer and simulation codes for both the half-width and line shift.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
V. Boudon, M. Carlosa, C.Richard, O.Pirali,
Pure rotation spectrum of CF4 in the v3 = 1 state using THz synchrotron radiation,
Journal of Molecular Spectroscopy, 2018, Volume 348, Pages 43-46,
DOI: 10.1016/j.jms.2017.07.010, https://doi.org/10.1016/j.jms.2017.07.010.
Annotation
Spherical-top tetrahedral species like CH4, SiH4, CF4, … possess no permanent dipole moment. Therefore, probing their pure rotation spectrum is very challenging since only a very weak dipole moment can be induced by centrifugal distortion and/or rovibrational interaction. If some Q branch lines have been recorded thanks to microwave techniques, R branch lines in the THz region have been poorly explored until recently. In previous studies, we have reported the pure rotation THz spectrum of cold and hot band lines of methane recorded at the SOLEIL Synchrotron facility. Here, we present the first recorded THz spectrum of the R branch of CF4, a powerful greenhouse gas, in its state. This Fourier transform spectrum covers the to line clusters, in the cm⁻¹ spectral range. It was recorded thanks to a 150 m multiple path cell at room temperature. We could estimate the vibration-induced dipole moment value and also include the recorded line positions in a global fit of many CF4 transitions.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
M.Ghysels, S.Vasilchenko, D.Mondelain, S.Béguier, S.Kassi, A.Campargue,
Laser absorption spectroscopy of methane at 1000 K near 1.7 µm: A validation test of the spectroscopic databases,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 215, Pages 59-70,
DOI: 10.1016/j.jqsrt.2018.04.032, https://doi.org/10.1016/j.jqsrt.2018.04.032.
Annotation
A tubular furnace is combined with a diode laser spectrometer to record the high temperature near infrared absorption spectrum of methane at a pressure of 80 Torr. The investigated spectral range covers the 5693–6257 cm−1 (1.75–1.60 µm) range of the tetradecad dominated by the 2ν3 band near 6000 cm−1. Various determinations (thermocouples, Doppler line broadening, rotational temperature) provide a value of about 964 K for the gas temperature. Lines with intensity larger than 5 × 10−24 cm/molecule at 1000 K are detected. As a result of the high temperature, high-J rovibrational transitions up to J ≈ 20 and hot bands are identified in the spectrum. The recorded spectra provide tests of various methane line lists recently released in the literature: HITRAN2016, experimental list derived from emission spectra, the MeCaSDa empirical line list and the TheoReTs and ExoMol theoretical line lists. The agreement with the TheoReTs line list is found to be very good in the studied 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.
Badr Amyay, Vincent Boudon,
Vibration-rotation energy levels and corresponding eigenfunctions of 12CH4 up to the tetradecad,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 219, Pages 85-104,
DOI: 10.1016/j.jqsrt.2018.08.002, https://doi.org/10.1016/j.jqsrt.2018.08.002.
Annotation
In this paper, we report the vibration-rotation energy levels of methane (12CH4) calculated using the latest version of the global effective Hamiltonian developed in Dijon [B. AMYAY et al.. J. Chem. Phys., 148, 134–306 (2018)]. 238,429 vibration-rotation energy levels are calculated rotationally up to 50 and vibrationally up to the Tetradecad ( ≈ 6200 cm). The corresponding wavefunctions mixings are also investigated in this work. The knowledge of both energy levels and wavefunctions mixings are essential for simulating high-resolution spectra of methane of astrophysical and atmospheric interests. An evidence of distinct regular and oscillatory contributions, is observed in the number of vibration-rotation levels of methane. This can be fully understood using the generating functions presented by Sadovskií and Zhilinskií [J. Chem. Phys. 103, 10–520 (1995)].
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 Polyansky, N.F. Zobov, Irina I. Mizus, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Potential energy surface, dipole moment surface and the intensity calculations for the 10 μm, 5 μm and 3 μm bands of ozone,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 210, Pages 127-135,
DOI: 10.1016/j.jqsrt.2018.02.018.
Annotation
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made at infrared (IR) and ultraviolet (UV) wavelengths. In addition, key O3 IR bands at 10 μm, 5 μm and 3 μm also yield results which differ by a few percent when used for retrievals. These problems stem from the underlying laboratory measurements of the line intensities. Here we use quantum chemical techniques, first principles electronic structure and variational nuclear-motion calculations, to address this problem. A new high-accuracy ai dipole moment surface (DMS) is computed. Several spectroscopically-determined potential energy surfaces (PESs) are constructed by fitting to empirical energy levels in the region below 7000 cm-1 starting from an ai PES. Nuclear motion calculations using these new surfaces allow the unambiguous determination of the intensities of 10 muu band transitions, and the computation of the intensities of 10 μm and 5 μm bands within their experimental error. A decrease in intensities within the 3 μm is predicted which appears consistent with atmospheric retrievals. The PES and DMS form a suitable starting point both for the computation of comprehensive ozone line lists and for future calculations of electronic transition intensities.
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.
J. Vander Auwera, T. Vanfleteren,
Line positions and intensities in the 7400–8600 cm−1 region of the ammonia spectrum,
Molecular Physics, 2018, Volume 116, Issue 23,
DOI: 10.1080/00268976.2018.1467054.
Annotation
The positions and intensities of 1936 lines observed in the range 7400– of two absorption spectra of ammonia recorded at high resolution using Fourier transform spectroscopy are reported. The accuracy of these line positions is estimated to range from 0.001 to from the lower to the upper limits of the spectral range considered, while the accuracy of the line intensities is estimated to be around 10% or better. Also reported are less-accurately measured positions and intensities of 1985 lines retrieved from these two spectra or from only one of them. These results are compared with the data measured recently in a spectrum recorded in 1980 at the Kitt Peak National Solar Observatory [Barton et al., J. Mol. Spectrosc. 325, 7 (2016)] and provided in HITRAN 2016, as well as line positions and intensities measured in this work in the same Kitt Peak spectrum.
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.
Oleg Ulenikov, Olga V. Gromova, E. S. Bekhtereva, N.I. Raspopova, C. Sydow, S. Bauerecker,
Extended analysis of the high–resolution spectrum of 28SiD4 in the region of the ν3 band,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 219, Pages 224-237,
DOI: 10.1016/j.jqsrt.2018.08.01.
Annotation
The high resolution infrared spectra of SiD4 were recorded with Bruker IFS120 and IFS125 HR Fourier transform infrared spectrometers at an optical resolution of 0.002 and 0.0021 cm−1 and analyzed in the region of 1480–1700 cm−1 where the stretching bands ν3 and ν1 are located. The 2676 transitions with Jmax. = 44 were assigned to the ν3 band.The subsequent weighted fit of experimentally assigned transitions was made with the Hamiltonian model which takes the resonance interactions between the (0010) and (1000) vibrational states into account. As the result, a set of 18 fitted parameters was obtained which reproduces the initial 2676 ro–vibrational transitions with the drms=3.71×10⁻⁴ 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.
O.N. Ulenikov, Olga V. Gromova, E. S. Bekhtereva, N.I. Raspopova, C. Sydow, S. Bauerecker,
First quantitative analysis of the ν2/ν4 dyad of 28SiD4: Line strengths and widths,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 219, Pages 350-359,
DOI: 10.1016/j.jqsrt.2018.08.027.
Annotation
The strengths of 619 experimentally recorded spectral lines (Jmax = 24) of the ν4 and ν2 bands of 28SiD4 were determined from the fit of their line shapes with a Hartmann–Tran line profile and were used then in the weighted fit for determination of the effective dipole moment parameters of these bands. The obtained set of four parameters reproduce the initial experimental line intensities with the drms=5.61%. A list of transitions with their line intensities is generated up to the value of quantum number J=37. The half–widths analysis was made on the basis of the multi–spectrum fit with the Hartmann-Tran line profile, and self–pressure broadening coefficients were estimated for 60 lines of the dyad.
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.
Козодоев А. В., Козодоева Е. М.,
Бинарные операции в информационной системе «Молекулярная спектроскопия»,
Вестник НГУ. Серия: Информационные технологии, 2018, Volume 16, no. 2, Pages 70-77,
DOI: 10.25205/1818-7900-2018-16-2-70-77.
Annotation
Представлен подход, использованный при разработке и реализации модуля, выполняющего бинарные операции над данными в ИС «Молекулярная спектроскопия». Приводится формализация бинарных операций над наборами спектроскопических данных с учетом особенностей предметной области. Описываются алгоритм действий и интерфейс пользователя для проведения бинарных операций – единые для имеющихся баз данных по различным веществам и нескольким типам спектроскопических данных.
Журнал
Вестник НГУ. Серия: Информационные технологии [Вестник НГУ. Серия: Информационные технологии],
ISSN: 1818-7900.
A. O. Erkimbaev, V. Yu. Zitserman, G. A. Kobzev, and A. V. Kosinov,
Integration of Information Resources Containing Data on the Properties of Substances and Materials: Practical Implementation and Existing Tools,
Automatic Documentation and Mathematical Linguistics, 2018, Volume 52, no. 5, Pages 257-264,
DOI: 10.3103/S0005105518050047.
Annotation
New methods of integrating scientific data on the properties of substances and materials that apply modern information technologies are analysed. The capabilities of systems created using the Semantic Web and Big Data are explored. Despite some differences in the tasks that are solved, both approaches are oriented towards working with large arrays of web-distributed, structurally heterogeneous data. Several data-integration platforms that have been developed in recent years, including a system designed by the authors, are studied. It is concluded that currently none of the integration systems can fully satisfy specific the requirements of scientific data. Nevertheless, several software elements and technological solutions are of interest and can support the implementation of a project to integrate scientific data on properties of substances and materials.
(Original Russian Text A.O. Erkimbaev, V.Yu. Zitserman, G.A. Kobzev, A.V. Kosinov, 2018, published in Nauchno-Tekhnicheskaya Informatsiya, Seriya 2: Informatsionnye Protsessy i Sistemy, 2018, No. 10, pp. 11–19. INFORMATION ANALYSIS)
Journal
Automatic Documentation and Mathematical Linguistics,
ISSN: 0005-1055.
Hubert Jóźwiak, Franck Thibault, Nikodem Stolarczyk, Piotr Wcisło
, Ab initio line-shape calculations for the S and O branches of H2 perturbed by He,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 219, Pages 313-322,
DOI: 10.1016/j.jqsrt.2018.08.023.
Annotation
We report the results of ab initio investigation of the S and O branches of the hydrogen molecule perturbed by helium atom. The calculations, based on close-coupling scheme, were performed for vibrational bands from v = 0 to v = 5, and rotational levels up to j = 5. We provide the pressure broadening and shifting coefficients and the real and imaginary parts of Dicke contribution to the Hess profile. The results are important for astrophysical studies, for example as a reference data for studying the gas giants’ atmospheres.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
H. T. Nguyen, N. H. Ngo, Ha Tran,
Prediction of line shape parameters and their temperature dependences for CO2–N2 using molecular dynamics simulations,
The Journal of Chemical Physics, 2018, Volume 149, Issue 22, Pages 224301,
DOI: 10.1063/1.5063892, https://doi.org/10.1063/1.5063892.
Annotation
We show in this paper that requantized classical molecular dynamics simulations (rCMDSs) are capable of predicting various refined spectral-shape parameters of absorption lines of CO2 broadened by N2 with high precision. Combining CMDSs and a requantization procedure, we computed the auto-correlation function of the CO2 dipole moment responsible for the absorption transition. Its Fourier-Laplace transform directly yields the spectrum. Calculations were made for two temperatures, 200 and 296 K, at 1 atm and for a large range of Doppler widths, from the near-Doppler to the collision-dominant regimes. For each temperature and each line, the spectra calculated for various Doppler widths were simultaneously fit with the Hartmann-Tran (HT) profile. This refined profile, which takes into account the effects of the speed dependent collisional line broadening, the Dicke narrowing, and the collisional line mixing, was recommended as a reference model to be used in high-resolution spectroscopy (instead of the simplified Voigt model). The HT parameters retrieved from the rCMDS-calculated spectra were then directly compared with those deduced from high-precision measurements [J. S. Wilzewski et al., J. Quant. Spectrosc. Radiat. Transfer 206, 296–305 (2018)]. The results show a very good agreement, even for those parameters whose influence on the spectra is very small. Good agreement is also obtained between measured and predicted temperature dependences of these parameters. This demonstrates that rCMDS is an excellent tool, highly competitive with respect to high quality measurements for precise line-shape studies.
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.
Yang L., Lin H., M.D. Plimmer, Feng X.J., Zhang J.T.,
Lineshape test on overlapped transitions (R9F1, R9F2) of the 2v3 band of 12CH4 by frequency-stabilized cavity ring-down spectroscopy,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 210, Pages 82-90,
DOI: 10.1016/j.jqsrt.2018.02.019, https://doi.org/10.1016/j.jqsrt.2018.02.019.
Annotation
The performances of a multi-spectral fit for the spectra of pressure-broadened overlapping lines (R9F1, R9F2) of 12CH4 in binary mixtures with N2 were studied by applying different lineshape models, from the simplest Voigt profile (VP) to the Harmann-Tran profile (HTP). Line-mixing was approximated in the first order in the spectral fits. Data were acquired using a high-resolution cavity ring-down spectrometer of minimum detectable absorption coefficient of 2.8 × 10−12 cm−1. The lines were observed with a signal-to-noise ratio of 19 365 for pressures from 5 to 40 kPa. The study reveals that the multi-spectral fits using the HTP and the speed-dependent Nelkin–Ghatak profile (SDNGP) yield the best among all tested. The two models gave the maximum relative residuals of less than 0.065 %. All things considered, the HTP and the SDNGP appear to be the most reliable models for treating the present case of multi-spectral fitting of unresolved dual-component spectra.
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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Andrei V. Nikitin, Alexander E. Protasevich, Michael Rey, and Vladimir G. Tyuterev,
Highly excited vibrational levels of methane up to 10 300 cm−1: Comparative study of variational methods,
The Journal of Chemical Physics, 2018, Volume 149, Pages 124305,
DOI: 10.1063/1.5042154, https://doi.org/10.1063/1.5042154.
Annotation
In this work, we report calculated vibrational energy levels of the methane molecule up to 10 300 cm−1. Two potential energy surfaces constructed in quite different coordinate systems with different analytical representations are employed in order to evaluate the uncertainty of vibrational predictions. To calculate methane energy levels, we used two independent techniques of the variational method. One method uses an exact kinetic energy operator in internal curvilinear coordinates. Another one uses an expansion of Eckart-Watson nuclear motion Hamiltonian in rectilinear normal coordinates. In the Icosad range (up to five vibrational quanta bands–below 7800 cm−1), the RMS standard deviations between calculated and observed energy levels were 0.22 cm−1 and 0.41 cm−1 for these two quite different approaches. For experimentally well-known 3v3 sub-levels, the calculation accuracy is estimated to be ∼1 cm−1. In the Triacontad range (7660-9188 cm−1), the average error of the calculation is about 0.5 cm−1. The accuracy and convergence issues for higher energy ranges are discussed.
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.
Yu.G.Borkov, T.M.Petrova, A.M.Solodov, A.A.Solodov,
Measurements of the broadening and shift parameters of the water vapor spectral lines in the 10,100–10,800 cm−1 region induced by pressure of carbon dioxide,
Journal of Molecular Spectroscopy, 2018, Volume 344, Pages 39-45,
DOI: 10.1016/j.jms.2017.10.010, https://doi.org/10.1016/j.jms.2017.10.010.
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.
V. I. Starikov,
Vibrational Dependences of Broadening and Shift Coefficients of H2O Absorption Lines Perturbed by Ne, Kr, and Xe,
Atmospheric and Oceanic Optics, 2018, Volume 31, Issue 4, Pages 335–345,
DOI: 10.1134/S1024856018040152, https://doi.org/10.1134/S1024856018040152.
Annotation
The dependence of the intermolecular interaction potentials on the vibrational quantum numbers of the H2O molecule is derived for the H2O–Ne, H2O–Kr, and H2O–Xe systems. The broadening γ and shift δ coefficients are calculated for seven vibrational bands ν1, ν2, ν3, 2ν2, ν1 + ν2, ν2 + ν3, and ν1 + ν2 + ν3 of the H2O molecule from the absorption region 640–9550 cm−1. An analytical formula is suggested for calculation of the broadening coefficients γ at T = 296 K. It is shown that the excitation of stretching modes of the vibrations in the H2O molecule increases the broadening coefficients. The influence of the bending vibrations on γ is insignificant.
Journal
Atmospheric and Oceanic Optics [Atmos.Oceanic Optics], Наука,
ISSN: 0235-6880, http://ao.iao.ru/en/home/.
Atmospheric and Oceanic Optics is the English edition of the Russian monthly academic journal Optika Atmosfery i Okeana translated and published by the Institute of Atmospheric Optics.
The Atmospheric and Oceanic Optics presents experimental and theoretical articles relevant to a wide range of problems of atmospheric and ocean optics, ecology, and Earth's climate. The journal's coverage includes:
- scattering and transfer of optical waves,
- spectroscopy of atmospheric gases,
- turbulent and nonlinear optical phenomena,
- adaptive optics,
- remote (ground-based, airborne, and spaceborne) sensing of the atmosphere and the surface,
- methods for solution of inverse problems,
- new equipment for optical investigations,
- development of computer programs and databases for optical studies.
Specialized issues of the journal regularly present proceedings of regional and international scientific conferences and meetings, such as Siberian Aerosols and Atomic and Molecular Pulsed Lasers (AMPL). Various topical issues are devoted to studies of atmospheric ozone, adaptive, nonlinear, and coherent optics, regional climate-ecological monitoring, and other subjects.
P.Kang, J.Wang, G.-L.Liu, Y.R.Sun, Z.-Y.Zhou, A.-W.Liu, S.-M.Hu,
Line intensities of the 30011e – 00001e band of 12C16O2 by laser-locked cavity ring-down spectroscopy,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 207, Pages 1-7,
DOI: 10.1016/j.jqsrt.2017.12.013, https://doi.org/10.1016/j.jqsrt.2017.12.013.
Annotation
Thirty well isolated ro-vibrational transitions of the 30011e – 00001e band of 12C16O2 at 1.54 μm have been recorded with a laser-locked cavity ring-down spectrometer. The line intensities were obtained with accuracies better than 0.85%. Comparisons of the line intensities determined in this work with literature experimental values and those from HITRAN2016, AMES, UCL-IAO and CDSD-296 line lists are given.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
P.Čermák, E.V.Karlovets, D.Mondelain, S.Kassi, V.I.Perevalov, A.Campargue,
High sensitivity CRDS of CO2 in the 1.74 µm transparency window. A validation test for the spectroscopic databases,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 207, Pages 95-103,
DOI: 10.1016/j.jqsrt.2017.12.018, https://doi.org/10.1016/j.jqsrt.2017.12.018.
Annotation
The very weak absorption spectrum of natural CO2 near 1.74 µm (5702–5879 cm−1) is studied at high sensitivity. The investigated region corresponds to a transparency window of very weak opacity which is of particular interest for Venus. Very weak lines with intensity value as low as 10−30 cm/molecule at 296 K are detected by Cavity Ring Down Spectroscopy. On the basis of the predictions of effective Hamiltonian models, 1135 lines of six carbon dioxide isotopologues - 12C16O2, 13C16O2, 16O12C18O, 16O12C17O, 16O13C18O and 16O13C17O - were rovibrationnally assigned to 26 bands. The accurate spectroscopic parameters of 16 bands are determined from standard band-by-band analysis (typical rms deviations of the line positions are 8 × 10−4 cm−1).
These newly observed bands include perturbed bands, weak hot bands and bands of minor isotopologues (in particular 16O12C18O in natural abundance) and provide critical validation tests for the most recent spectroscopic databases. The comparison to the Carbon Dioxide Spectroscopic Databank (CDSD), HITRAN2016 database and recent ab initio line lists is presented. Deficiencies are evidenced for some weak perpendicular bands of the HITRAN2016 list and identified as due to inaccurate CDSD intensities which were preferred to ab initio intensities. While Ames and UCL ab initio intensities are believed to be accurate within a few % for the strong unperturbed bands, the reported measurements allow testing important (>50%) differences between ab initio values of some weak perturbed bands.
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.
Sebastian Bürkle, Nicole Walter, Steven Wagner,
Laser-based measurements of pressure broadening and pressure shift coefficients of combustion-relevant absorption lines in the near-infrared region,
Applied Physics, B: Lasers and Optics, 2018, Volume 124, no. 6, Pages 121,
DOI: 10.1007/s00340-018-6993-y.
Annotation
A set of high-resolution absorption spectrometers based on TDLAS was used to determine the impact of combustion-relevant gases on the pressure shift and broadening of H2O, CO2, C2H2 and CH4 absorption lines in the near-infrared spectral region. In particular, self- and foreign-broadening coefficients induced by CO2, N2, O2, air, C2H2 and CH4 were measured. The absorption lines under investigation are suitable to measure the respective species in typical combustion environments via laser absorption spectroscopy. Additionally, species-dependent self- and foreign-induced pressure shift coefficients were measured and compared to the literature. The experiments were performed in two specifically designed absorption cells over a wide pressure range from 5 to 180 kPa. Different sources of uncertainty were identified and quantified to achieve relative measurement uncertainties of 0.7–1.5% for broadening coefficients and 0.6–1.6% for pressure shift coefficients.
Publishing essential research results in one of the most important areas of applied physics, Applied Physics B: Laser and Optics places among the most cited journals in its field. The journal features:
Rapid publication of experimental and theoretical investigations in applied physics.
Invited reviews in addition to regular papers.
Electronic publication prior to print via Springer’s Online First.
The high electronic and print quality ensures excellent reproduction of photographs.
IF 2008: 2.167
Applied Physics B ranks 11th out of 64 in total cites in the ISI category of Optics.
Covering the Lasers and Optics "Spectrum"
Applied Physics B covers the broad field of laser physics, linear and nonlinear optics, ultrafast phenomena, photonic devices, optical and laser materials, quantum optics, laser spectroscopy of atoms, molecules and clusters, and use of laser radiation in biophotonics, chemistry and biochemistry.
The editorial board reflects the multidisciplinary approach and the international character of the journal.
Xiaogang Ma, Linyun Fu, Patrick West, Peter Fox,
Ontology Usability Scale: Context-aware Metrics for the Effectiveness, Efficiency and Satisfaction of Ontology Uses,
Data Science Journal, 2018, Volume 17, Pages 10,
DOI: 10.5334/dsj-2018-010, http://doi.org/10.5334/dsj-2018-010.
Annotation
Both ontology builders and users need a way to evaluate ontologies in terms of usability, but existing ontology evaluation approaches do not fit this purpose. We propose the Ontology Usability Scale (OUS), a ten-item Likert scale derived from statements prepared according to a semiotic framework and an online poll in the Semantic Web community to provide a practical way of ontology usability evaluation. Case studies were conducted to bookkeep current usability evaluation results for ontologies expecting revisions in the future, and discussions of the poll results are presented to help proper use and customization of the OUS.
The CODATA Data Science Journal is a peer-reviewed, open access, electronic journal, publishing papers on the management, dissemination, use and reuse of research data and databases across all research domains, including science, technology, the humanities and the arts. The scope of the journal includes descriptions of data systems, their implementations and their publication, applications, infrastructures, software, legal, reproducibility and transparency issues, the availability and usability of complex datasets, and with a particular focus on the principles, policies and practices for open data.
All data is in scope, whether born digital or converted from other sources.
Focus and Scope
Talk of a ‘data revolution’ is not hyperbole. Recent decades have seen an unprecedented explosion in the human capacity to acquire, store and manipulate data and information. It is a world historical event involving a revolution in knowledge creation, communication and utilisation as profound as and more pervasive than that associated with Gutenberg’s invention of the printing press. These developments involve profound transformations in the conduct of research. It raises issues that affect science policy, the conduct and methods of research and the data systems, standards and infrastructure that are integral to research. The evidence-based study of these things is Data Science.
The Data Science Journal is dedicated to the advancement of data science and its application in policies, practices and management as Open Data to ensure that data are used in the most effective and efficient way in promoting knowledge and learning. It is a peer-reviewed, open access, electronic journal that is relevant to the whole range of computational, natural and social science and the humanities. The scope of the journal includes descriptions of data systems, their implementations and their publication, applications, infrastructures, software, legal, reproducibility and transparency issues, the availability and usability of complex datasets, and with a particular focus on the principles, policies and practices for data.
All data is in scope, whether born digital or converted from other sources, and all research disciplines are covered. Data is a cross-domain, cross-discipline topic, with common issues, regardless of the domain it serves. The Data Science Journal publishes a variety of article types (research papers, practice papers, review articles and essays). The Data Science Journal also publishes data articles, describing datasets or data compilations, if the potential for reuse of the data is significant or if considerable efforts were required in compilation. Similarly, the Data Science Journal also publishes descriptions of online simulation, database, and other experiments, partnering with digital repositories on ‘meta articles’ or ‘overlay articles’, which link to and allow visualisation of the data, thereby adding an entirely new dimension to the communication and exchange of data research results and educational materials.
Publication Frequency
The journal is published online as a continuous volume and issue throughout the year. Articles are made available as soon as they are ready to ensure that there are no unnecessary delays in getting content publically available.
Special collections of articles are welcomed and will be published as part of the normal issue, but also within a separate collection page.
Open Access Policy
This journal provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge.
Authors of articles publishedremain the copyright holders and grant third parties the right to use, reproduce, and share the article according to the Creative Commons license agreement.
Archiving Policy
The journal’s publisher, Ubiquity Press, focuses on making content discoverable and accessible through indexing services. Content is also archived around the world to ensure long-term availability.
Ubiquity Press journals are indexed by the following services:
To ensure permanency of all publications, this journal also utilises CLOCKSS, and LOCKSS archiving systems to create permanent archives for the purposes of preservation and restoration.
If the journal is not indexed by your preferred service, please let us know by emailing support@ubiquitypress.com or alternatively by making an indexing request directly with the service.
Publication Ethics
Data Science Journal welcomes suggestions for special issues or conference proceedings focusing on specific topics within the journal's scope. For more information about publishing a special issue with us, please contact the Editor-in-Chief, Sarah Callaghan.
The Editors have committed to maintaining high editorial standards through rigorous peer review and strict ethical policies. The Editors follow the COPE code of conduct and refer to COPE for guidance as appropriate. The journal and the publisher ensure that advertising and commercial interests do not impact or influence editorial decisions.
Special Issues
Data Science Journal welcomes suggestions for special issues or conference proceedings focusing on specific topics within the journal's scope. For more information about publishing a special issue with us, please contact the Editor-in-Chief, Sarah Callaghan.
Ubiquity Press is an open access publisher of peer-reviewed academic journals, books and data. We operate a highly cost-efficient model that makes quality open access publishing affordable for everyone.
We also make our platform available to the Ubiquity Partner Network, providing the infrastructure and services to enable university and society presses to run sustainably and successfully.
Jeniveve Pearson, Shanshan Yu, John Pearson, Keeyoon Sung, Brian J. Drouin, Olivier Pirali,
Extended Measurements and an Experimental Accuracy Effective Hamiltonian Model for the 3ν2 and ν4+ν2 States of Ammonia,
Journal of Molecular Spectroscopy, 2018, Volume 353, Pages 60-66,
DOI: 10.1016/j.jms.2018.09.004.
Annotation
The infrared spectrum of ammonia has proven to be highly problematic for effective Hamiltonian analysis. The most complete previous study of the 3ν2 and ν4+ν2 bands achieved the accuracy of 0.0069 cm−1 as reflected by the root-mean-square error of their fit, which is slightly more than 10 times the experimental accuracy. In the present study, we performed a global fit of the existing 2141 literature data involving 3ν2, ν4+ν2, 3ν2-ν2, (ν4+ν2)-ν2 together with 1281 new data involving 3ν2-2ν2, 3ν2-3ν2 and (ν4+ν2)-(ν4+ν2) using an effective Hamiltonian together with the Pickett suite of program SPFIT/SPCAT. The new dataset consists of three spectra recorded at the SOLEIL synchrotron facility. The effective Hamiltonian model proposed for 3ν2/ν4+ν2 has achieved experimental accuracy. This success combined with our previous success of the 2ν2/ν4 analysis leads us to believe that the vibrational states higher than 3ν2/ν2+ν4 may be analyzed with effective Hamiltonians as well.
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.
V. Malathy Devi, D. Chris Benner, Keeyoon Sung, Timothy J. Crawford, Gang Li, Robert Gamache, Mary Ann H. Smith, Iouli E. Gordon, Arlan W Mantz, Positions, intensities and line shape parameters for the 1←0 bands of CO isotopologues,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 218, Pages 203-230,
DOI: 10.1016/j.jqsrt.2018.06.007.
Annotation
Positions and intensities for transitions in the 1←0 bands of the four CO isotopologues (12C16O, 13C16O, 12C18O and 13C18O) were retrieved from analyses of spectra of different low-pressure pure samples and high-pressure air-broadened mixtures (1940–2260 cm−1) in two different multispectrum fittings involving selected groups of 21 (for 13C16O) and 20 (for 12C18O) spectra. Air-broadened half-width and air-shift coefficients, their temperature dependences, line mixing via off-diagonal relaxation matrix element coefficients for CO-air collision systems, and quadratic speed dependence parameters were measured for 13C16O and 12C18O transitions. In both the fittings, two low-pressure room-temperature spectra of a high purity natural sample of CO recorded with the Kitt Peak FTS were included to retrieve the positions and intensities of 12C16O transitions. All other spectra in the fittings were obtained with either 13C-enriched or 18O-enriched samples using the JPL Bruker IFS-125HR FTS. Four absorption cells with path lengths between 0.5131(5) and 20.38(2) cm were used to record the data. The cells are temperature controlled, except for the shortest cell. Positions and intensities for the 1←0 band transitions were determined from the retrieved ro-vibrational constants (G, B, D and H), band intensity and Herman-Wallis parameters by applying the theoretical quantum mechanical expressions. The band strengths of 12C16O, 12C18O and 13C18O are very close (∼0.3%) to HITRAN2012 values but for 13C16O the band strength is ∼4.8% larger than the HITRAN2012 and 2.6% larger than the HITRAN2016 value.
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.
J.J.Girard, R.Choudhary, R.K.Hanson,
Collisional-induced broadening and shift parameters of OH with Ar and N2 near 308.6 nm, measured at T = 1300–2000 K and P = 20–100 atm,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 221, Pages 194-201,
DOI: 10.1016/j.jqsrt.2018.10.007, https://doi.org/10.1016/j.jqsrt.2018.10.007.
Annotation
The collision-induced broadening (2γOH-A) and shift (δOH-A) parameters of hydroxyl radical (OH) with two collisional partners - argon and nitrogen - and their associated temperature-dependence coefficients (nA and mA, respectively), have been measured in a series of shock tube experiments. The Q1(5) OH transition, a member of the A2Σ – X2Π (0, 0) rovibronic band with a line-center wavelength near 308.6 nm, represents an ideal target for quantitative spectroscopy in combustion applications, owing to its strength and degree of relative spectral isolation. Narrow-width tunable UV light was used to sample the Q1(5) lineshape profile across 8–10 wavelengths. The data were subsequently fit to the Voigt lineshape model at the fixed temperature, pressure and mixture composition. Measurements are presented for 2γOH-Ar, δOH-Ar, nAr, and mAr, recommended for T = 1300–2000 K, as well as 2γOH-N2, δOH-N2, nN2, and mN2, recommended for T = 1600–2000 K. The Q1(5) lineshape was also measured at pressures of 45 and 95 atm, for which application of the Voigt model yielded values of 2γOH-Ar and δOH-Ar that were consistent with lower-pressure measurements, supporting the validity of the lineshape model and, particularly, the diagnostic in question at such pressures.
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Ha Tran, Martin Turbet, P. Chelin, X. Landsheere, Measurements and modeling of absorption by CO2 + H2O mixtures in the spectral region beyond the CO2 ν3-band head,
Icarus, 2018, Volume 306, Pages 116–121,
DOI: 10.1016/j.icarus.2018.02.009.
Annotation
In this work, we measured the absorption by CO2+H2O mixtures from 2400 to 2600 cm−1 which corresponds to the spectral region beyond the ν3 band head of CO2. Transmission spectra of CO2 mixed with water vapor were recorded with a high-resolution Fourier-transform spectrometer for various pressure, temperature and concentration conditions. The continuum absorption by CO2 due to the presence of water vapor was determined by subtracting from measured spectra the contribution of local lines of both species, that of the continuum of pure CO2 as well as of the self- and CO2-continua of water vapor induced by the H2O-H2O and H2O-CO2 interactions. The obtained results are in very good agreement with the unique previous measurement (in a narrower spectral range). They confirm that the H2O-continuum of CO2 is significantly larger than that observed for pure CO2. This continuum thus must be taken into account in radiative transfer calculations for media involving CO2 + H2O mixture. An empirical model, using sub-Lorentzian line shapes based on some temperature-dependent correction factors χ is proposed which enables an accurate description of the experimental results.
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.
Yan Tan, Semen N. Mikhailenko, Jin Wang, An-Wen Liu, Xiao-Qin Zhao, Gu-Liang Liu, Shui-Ming Hu,
CRDS absorption spectrum of 17O enriched water vapor in the 12,277–12,894 cm−1 range,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 221, Pages 233–242,
DOI: 10.1016/j.jqsrt.2018.10.009, https://doi.org/10.1016/j.jqsrt.2018.10.009.
Annotation
The absorption spectrum of water vapor enriched in oxygen-17 has been recorded by a continuous-wave cavity ring-down spectrometer (CW-CRDS) at room temperature in the 12,277–12,894 cm−1 region. The typical sensitivity of 2 × 10−10 cm−1 allowed the detection of water vapor transitions with intensities larger than 1 × 10 −28 cm−1 /(molecule cm−2). In total, more than 3400 lines were observed in the recorded spectra with a typical frequency accuracy of 0.002 cm−1. In which more than 3400 transitions were ro-vibrationally assigned to five water isotopic species (H217O, H216O, H218O, HD16O, and HD17O) using the known empirical energy levels combined with the calculated variational line lists based on the results of Partridge and Schwenke. About 1300 transitions of H217O were assigned, leading to the determination of new energy levels of 17 vibration states. Those assigned H217 O transitions are involved with the upper vibration states of (013), (023), (032), (051), (061), (070), (080), (090), (112), (131), (150), (160), (211), (230), (301), (310), and (320). The maximum values of the rotational numbers J and Ka were 16 and 9, respectively. The 5ν1 band of HD17O was assigned for the first time as well. The line positions and energy levels determined in this work were compared with literature, and it shows a significant improvement of the line positions of H2 17O and HD17O in the 12,277–12,894 cm−1 region.
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Nikolai F.Zobov, Phillip AColes, Roman I.Ovsyannikov, Aleksandra A.Kyuberis, Robert J.Hargreaves, Peter F.Bernath, JonathanTennyson, Sergei N.Yurchenko, Oleg L.Polyansky,
Analysis of the red and green optical absorption spectrum of gas phase ammonia,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 209, Pages 224-231,
DOI: 10.1016/j.jqsrt.2018.02.001, https://doi.org/10.1016/j.jqsrt.2018.02.001.
Annotation
Room temperature NH3 absorption spectra recorded at the Kitt Peak National Solar Observatory in 1980 are analyzed. The spectra cover two regions in the visible: 15,200 – 15,700 cm-1 and 17,950 – 18,250 cm-1. These high overtone rotation-vibration spectra are analyzed using both combination differences and variational line lists. Two variational line lists were computed using the TROVE nuclear motion program: one is based on an ab initio potential energy surface (PES) while the other used a semi-empirical PES. Ab initio dipole moment surfaces are used in both cases. 95 energy levels with J=1-7 are determined from analysis of the experimental spectrum in the 5νNH (red) region and 46 for 6νNH (green) region. These levels span four vibrational bands in each of the two regions, associated with stretching overtones.
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, V.I.Serdyukov, L.N.Sinitsa,
Study of H216O and H218O absorption in the 16,460–17,200 cm−1 range using LED-based Fourier transform spectroscopy,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 217, Pages 170-177,
DOI: 10.1016/j.jqsrt.2018.05.032, https://doi.org/10.1016/j.jqsrt.2018.05.032.
Annotation
The spectra of the Н216О and Н218О vapor have been recorded between 16,460 and 17,200 cm−1 by a Fourier transform spectrometer with spectral resolution of 0.05 cm−1 using high luminance LED light source and 60 cm multipath cell with a path length of 3480 cm. A high signal-to-noise ratio (S/N ≈ 5000) enable us to register the lines with intensities of 1.54 × 10−24 to 2.0 × 10−27 cm/molecule. More than 1300 lines were recorded in the spectrum of the natural abundance water vapor and over 1800 lines in the spectrum of the vapor enriched by 18O. 422 rotation-vibration energy levels of the H218O molecule have been assigned to twenty vibrational states. The majority of these energies was attributed to the (241), (321), (340), (420), (401), (500), and (123) states. 43 energy levels were tentatively assigned to the (043), (142), (302), (161), (260), and (062) states. Eleven energy levels were labeled as belonging to the (280), (081), (190), (0 10 0), (1 10 0), (0 11 0), and (0 12 0) states. The recorded spectra were compared with the simulations based on the HITRAN2016 database and variational lists.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
V. I. Serdyukov, L. N. Sinitsa, S. S. Vasilchenko, N.N. Lavrentieva, Dudaryonok Anna S., A.P. Scherbakov,
Study of Н2О line broadening and shifting by N2 pressure in the 16,600-17,060 cm−1 region using FT-spectrometer with LED source,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 219, Pages 213-223,
DOI: 10.1016/j.jqsrt.2018.08.014.
Annotation
N2 pressure broadening and shifting coefficients are presented for about 300 strongest water vapor lines in the 16,600–17,060 cm⁻¹ spectral region. The spectra have been recorded with a spectral resolution of 0.05 cm⁻¹ at room temperature by a Fourier transform spectrometer using a high luminance LED light source. A high signal-to-noise ratio (S/N ≈ 10 000) permits the analyses of the lines with intensities from 1.54 × 10⁻²³ to 2.0 × 10⁻²⁶ cm/molecule. The multi-spectrum fitting procedure was used to fit line parameters of the ν1+ 4ν2+ 2ν3, 3ν1+ 2ν2+ ν3, 4ν1+ ν3, 4ν1+ 2ν2, 5ν1 bands for the temperature T = 297 K. Line broadening and shifting calculations are performed using a semi-empirical method, which is based on the impact theory of broadening, and includes the correction factors whose parameters were determined by fitting the broadening coefficients of 12 lines to the experimental data. The method was further developed for the estimate of line profiles using the an harmonic wave functions.
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.
