Aleksandra O.Koroleva, Tatyana A.Odintsova, Mikhail Yu.Tretyakov, Olivier Pirali, Alain Campargue,
The foreign-continuum absorption of water vapour in the far-infrared (50–500 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, Volume 261, Pages 107486,
DOI: 10.1016/j.jqsrt.2020.107486, https://doi.org/10.1016/j.jqsrt.2020.107486.
Annotation
We investigated the continuum absorption of water vapour diluted in nitrogen, oxygen and air in the range of the pure rotational band of the water molecule (50-500 cm−1). Spectra recordings were performed at room temperature with a Fourier transform spectrometer associated to a 151-m multipass gas cell located at the AILES beamline of SOLEIL synchrotron facility. The study includes the first laboratory measurements in the wide 90-330 cm−1 interval. Tests of the baseline stability, crucial for the continuum determination, are reported together with the expected pressure dependences of the continuum absorption, measured over different pressure ramps. Retrieved foreign-continuum cross-sections are found in good agreement with literature values available in the lower and upper parts of the studied frequency range. The reported results validate the MT_CKD foreign-continuum empirical model, widely used in atmospheric applications, even if some overestimation of the MT_CKD values is noted in the centre of the band where experimental data were absent.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Tibor Furtenbacher, Roland Tóbiás, Jonathan Tennyson, Oleg L. Polyansky, Aleksandra A. Kyuberis, Roman I. Ovsyannikov, Nikolay F. Zobov, Attila G. Császár,
The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H216O,
Journal of Physical and Chemical Reference Data, 2020, Volume 49, Issue 4, Pages 043103,
DOI: 10.1063/5.0030680, https://doi.org/10.1063/5.0030680.
Annotation
The W2020 database of validated experimental transitions and accurate empirical energy levels of water isotopologues, introduced in the work of Furtenbacher et al. [J. Phys. Chem. Ref. Data 49, 033101 (2020)], is updated for H216O and newly populated with data for H217O and H218O. The H217O/H218O spectroscopic data utilized in this study are collected from 65/87 sources, with the sources arranged into 76/99 segments, and the data in these segments yield 27 045/66 166 (mostly measured) rovibrational transitions and 5278/6865 empirical energy levels with appropriate uncertainties. Treatment and validation of the collated transitions of H216O, H217O, and H218O utilized the latest, XML-based version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol and code, called xMARVEL. The empirical rovibrational energy levels of H217O and H218O form a complete set through 3204 cm−1 and 4031 cm−1, respectively. Vibrational band origins are reported for 37 and 52 states of H217O and H218O, respectively. The spectroscopic data of this study extend and improve the data collated by an International Union of Pure and Applied Chemistry Task Group in 2010 [J. Tennyson et al., J. Quant. Spectrosc. Radiat. Transfer 110, 2160 (2010)] as well as those reported in the HITRAN2016 information system. Following a minor but significant update to the W2020-H216O dataset, the joint analysis of the rovibrational levels for the series H216O, H217O, and H218O facilitated development of a consistent set of labels among these three water isotopologues and the provision of accurate predictions of yet to be observed energy levels for the minor isotopologues using the combination of xMARVEL results and accurate variational nuclear-motion calculations. To this end, 9925/8409 pseudo-experimental levels have been derived for H217O/H218O, significantly improving the coverage of accurate lines for these two minor water isotopologues up to the visible region. The W2020 database now contains almost all of the transitions, apart from those of HD16O, required for a successful spectroscopic modeling of atmospheric water vapor.
Journal
Journal of Physical and Chemical Reference Data [J. Phys. Chem. Ref. Data], American Institute of Physics,
ISSN: 0047-2689, http://ojps.aip.org/jpcrd/.
Focus and Coverage
Journal of Physical and Chemical Reference Data is published by the American Institute of Physics (AIP) for the National Institute of Standards and Technology (NIST); content is published online daily, collected into quarterly online and printed issues (4 issues per year). The objective of the Journal is to provide critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews of measurement techniques may also be included if they shed light on the accuracy of available data in a technical area. Papers reporting correlations of data or estimation methods are acceptable only if they are based on critical data evaluation and if they produce “reference data”—the best available values for the relevant properties. The journal is not intended as a publication outlet for original experimental measurements such as those normally reported in the primary research literature, nor for review articles of a descriptive or primarily theoretical nature.
One source of contributions to the Journal is The National Standard Reference Data System (NSRDS), which was established in 1963 as a means of coordinating on a national scale the production and dissemination of critically evaluated reference data in the physical sciences. Under the Standard Reference Data Act (Public Law 90-396) the National Institute of Standards and Technology of the U.S. Department of Commerce has the primary responsibility in the Federal Government for providing reliable scientific and technical reference data. The Standard Reference Data Program of NIST coordinates a complex of data evaluation centers, located in university, industrial, and other Government laboratories as well as within NIST, which are engaged in the compilation and critical evaluation of numerical data on physical and chemical properties retrieved from the world scientific literature. The participants in this NIST-sponsored program, together with similar groups under private or other Government support which are pursuing the same ends, compose the National Standard Reference Data System.
The primary focus of the NSRDS is on well-defined physical and chemical properties of well-characterized materials or systems. An effort is made to assess the accuracy of data reported in the primary research literature and to prepare compilations of critically evaluated data which will serve as reliable and convenient reference sources for the scientific and technical community.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
A.Campargue, E.V.Karlovets, E.Starikova, A.Sidorenko, D.Mondelain,
The absorption spectrum of 13CH4 in the 1.58 µm transparency window (6147–6653 cm−1),
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 244, Pages 106842,
DOI: 10.1016/j.jqsrt.2020.106842, https://doi.org/10.1016/j.jqsrt.2020.106842.
Annotation
The room temperature absorption spectrum of 13CH4 is recorded by high sensitivity cavity ring down spectroscopy (CRDS) near 1.58 µm. The investigated region (6147–6653 cm−1) corresponds to a spectral region of weak absorption located between the strong bands of the tetradecad and icosad. The sensitivity of the recordings allowed for the measurement of more than 13000 lines for which line centers and line intensities are derived using a multiline fitting program. The obtained list is the first extensive list of 13C enriched methane in the region. It is believed to include a significant number of lines of 13CH3D. In addition, 185 lines were measured at 80 K by direct absorption spectroscopy (DAS) near 6600 cm−1. The line intensity detectivity threshold is on the order of a few 10−29 cm/molecule for the CRDS recordings at 296 K and 10−26 cm/molecule for the DAS recordings at 80 K. From the intensity ratio of the lines in common in the 296 K and 80 K empirical line lists near 6600 cm−1, 438 empirical values of the lower state energy level (Eemp) were derived. An additional set of 200 Eemp values were obtained by combining the present CRDS line intensities to DAS literature data near 6150 cm−1. The comparison to the TheoReTS ab initio line list shows an overall very good agreement for the line intensities. Significant deviations on the order of 0.1 cm−1 are noted for line positions. The obtained experimental data will be valuable to tune ab initio line positions to empirical values in future versions of the theoretical line lists. Finally, a first set of 900 lines belonging to the 5ν4 and ν2 + 4ν4 bands of the icosad are rovibrationally assigned on the basis of an effective Hamiltonian model. The energy values of the involved vibrational sublevels are reported.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Irina A. Vasilenko, Olga Naumenko, V. I. Serdyukov, L. N. Sinitsa,
LED based Fourier Transform Absorption Spectroscopy of H217O in the 14900-15600 cm−1 Spectral Region,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 253, Pages 107101,
DOI: 10.1016/j.jqsrt.2020.107101.
Annotation
The vibration-rotation absorption spectrum of 17O-enriched water vapor in the range 14900–15600 cm−1 was recorded for the first time by a Fourier Transform Spectrometer coupled to a multi-pass White-type cell providing an optical path length of 34.8 m at room temperature with a spectral resolution of 0.05 cm−1 using high luminance LED (light emitting diode) light source. The high signal-to-noise ratio allowed for the accurate determination of 1047 positions of water lines, of which 661 lines were attributed to the H217O water isotopologue. The rovibrational assignment was based on new variational calculations, which allowed retrieving 285 experimental rotational-vibrational energy levels belonging to twelve vibrational states of the H217O molecule: (410), (330), (311), (231), (212), (151), (033), (052), (113), (132), (180), and (081). The 3ν1+ν2+ν3, 2ν1+3ν2+ν3 and 4ν1+ν2 vibrational bands centered, respectively, at 15325.617, 15095.166 and 15322.533 cm−1, dominate the spectrum. A detailed comparison of the H217O line intensities recorded in this study with observed literature data and with recent high-precision variational calculations showed that the calculated intensities for the (231) - (000) band are weaker by 57% than the experimental ones. The data set obtained in this study will help to improve the quality of variational calculations for water vapor.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Emile S. Medvedev, Vladimir G. Ushakov, Eamon K. Conway, Apoorva Upadhyay, Iouli E. Gordon, Jonathan Tennyson,
Empirical normal intensity distribution for overtone vibrational spectra of triatomic molecules,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 252, Pages 107084,
DOI: 10.1016/j.jqsrt.2020.107084, https://doi.org/10.1016/j.jqsrt.2020.107084.
Annotation
Theoretical calculations are contributing a significantly higher proportion of data to contemporary spectroscopic databases, which have traditionally relied on experimental observations and semi-empirical models. It is now a common procedure to extend calculated line lists to include ro-vibrational transitions between all bound states of the ground electronic state up to the dissociation limit. Advanced ab initio methods are utilized to calculate the potential energy and dipole moment surfaces (PESs and DMSs), and semi-empirical PESs are then obtained by combining ab initio and experimental data. The objective is to reach high accuracy in the calculated transition intensities for all parts of spectrum, i.e. to increase the predictive power of the model. We show that in order to perform this task, one needs, in addition to the standard improvements of the PES and DMS in the spectroscopically accessible regions, to extend the ab initio calculations of the PES towards the united-atom limit along the stretching coordinates. The argument is based on the correlation between the intensities of high-overtone transitions and the repulsive potential wall that has previously been theoretically established for diatomic molecules and is empirically extended here to linear and nonlinear triatomic molecules. We generate partial line lists for water and ozone, and together with an already available line list for carbon dioxide, we derive the normal intensity distribution, which is a direct consequence of this correlation. The normal distribution is not an instrument to compute highly accurate intensities, rather it is a means to analyse the intensities computed by the traditional methods.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Katy L. Chubb, Jonathan Tennyson, Sergei N. Yurchenko,
ExoMol molecular line lists – XXXVII. Spectra of acetylene,
Monthly Notices of the Royal Astronomical Society, 2020, Volume 493, Issue 2, Pages 1531–1545,
DOI: 10.1093/mnras/staa229, https://doi.org/10.1093/mnras/staa229.
Annotation
A new ro-vibrational line list for the ground electronic state of the main isotopologue of acetylene, 12C2H2, is computed as part of the ExoMol project. The aCeTY line list covers the transition wavenumbers up to 10 000 cm−1 (λ > 1 μm), with lower and upper energy levels up to 12 000 and 22 000 cm−1 considered, respectively. The calculations are performed up to a maximum value for the vibrational angular momentum, Kmax = Lmax = 16, and maximum rotational angular momentum, J = 99. Higher values of J were not within the specified wavenumber window. The aCeTY line list is considered to be complete up to 2200 K, making it suitable for use in characterizing high-temperature exoplanet or cool stellar atmospheres. Einstein-A coefficients, which can directly be used to calculate intensities at a particular temperature, are computed for 4.3 billion (4 347 381 911) transitions between 5 million (5 160 803) energy levels. We make comparisons against other available data for 12C2H2, and demonstrate this to be the most complete line list available. The line list is available in electronic form from the online CDS and ExoMol data bases.
Monthly Notices is one of the world's leading primary research journals in astronomy and astrophysics, as well as one of the longest established. It publishes the results of original research in positional and dynamical astronomy, astrophysics, radio astronomy, cosmology, space research and the design of astronomical instruments.
Monthly Notices welcomes submissions from astronomers world-wide; two thirds of its content originates from outside the UK. It is run entirely by astronomers and, receiving no financial support from anywhere, makes its decision to publish only on scientific judgements. Papers are rigorously refereed and fully linked to the ADS database, so they have a high impact.
Wiley-Blackwell, created in February 2007 by merging Blackwell Publishing with Wiley's Global Scientific, Technical, and Medical business, is now one of the world¿s foremost academic and professional publishers and the largest society publisher. With a combined list of more than 1,400 scholarly peer-reviewed journals and an extensive collection of books with global appeal, this new business sets the standard for publishing in the life and physical sciences, medicine and allied health, engineering, humanities and social sciences.
Responsibility to stakeholders is an important part of the vision guiding the merger. For our authors and society partners, we provide best of class service through our extensive network of editorial, production, marketing, and sales talent. For our customers, we provide more access to more content to more people than ever before in the history of the two companies. The combined business and the constituencies it serves benefit from its collaborative, customer- and client-friendly approach including ongoing development in online capabilities to best meet the needs of our dynamic, diverse, and growing client, author and customer base.
O.N.Ulenikov, E.S.Bekhtereva, O.V.Gromova, N.I.Raspopova, A.S.Belova, C.Maul, C.Sydow, S.Bauerecker,
Experimental line strengths of the 5ν2 band of H232S in comparison with the results of “variational” calculation and HITRAN database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 243, Pages 106812,
DOI: 10.1016/j.jqsrt.2019.106812, https://doi.org/10.1016/j.jqsrt.2019.106812.
Annotation
The strengths of 176 transitions of the 5ν2 band of H232S were experimentally recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and theoretically analyzed. The seven effective dipole moment parameters of this band were obtained from the weighted fit which reproduce the initial experimental line strengths with the drms = 3.4%. A comparison of the obtained results with the results of variational calculation and HITRAN data is presented.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
O.N.Ulenikov, E.S.Bekhtereva, O.V.Gromova, F.Zhang, N.I.Raspopova, C.Sydow, S.Bauerecker,
Ro–vibrational analysis of the first hexad of hydrogen sulfide: Line position and strength analysis of the 4ν2 band of H232S and H234S for HITRAN applications,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 255, Pages 107236,
DOI: 10.1016/j.jqsrt.2020.107236, https://doi.org/10.1016/j.jqsrt.2020.107236.
Annotation
The high resolution infrared spectrum of hydrogen sulfide H2S was recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and analyzed in the region of 4400–5400 cm-1 where ro–vibrational bands of the so–called first hexad of hydrogen sulfide are located. The present study is focused on the weak 4ν2 band. The 505 transitions with maximum values of the quantum numbers (Jmax = 9 and Kmaxa=8 (Jmax = 9 and Kmaxa=8 in the preceding studies) were assigned in the experimental spectrum. On this basis, 132 upper ro–vibrational energies (which is 2.5 times as high as in the preceding studies) were obtained. These data were used in the weighted fit of the Watson Hamiltonian parameters. The 28 varied parameters reproduce the 132 initial energy values with the root mean square deviation drms=3.5*10-4 cm-1. Strength analysis of the 287 strongest experimentally recorded transitions was made by the fit of their line shapes with the Hartmann-Tran profile. The eight effective dipole moment parameters of the 4ν2 band were obtained from the weighted fit which reproduce the initial experimental line strengths with the drms=3.1%. A comparison of the obtained results with the results of variational calculations and HITRAN data is presented. For the first time, transitions of the 4ν2 band of H234S were assigned in the experimental spectrum.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Tibor Furtenbacher, Roland Tóbiás, Jonathan Tennyson, Oleg L. Polyansky, and Attila G. Császár,
W2020: A Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of H216O,
Journal of Physical and Chemical Reference Data, 2020, Volume 49, Pages 033101,
DOI: 10.1063/5.0008253, https://doi.org/10.1063/5.0008253.
Annotation
A detailed understanding of the complex rotation–vibration spectrum of the water molecule is vital for many areas of scientific and human activity, and thus, it is well studied in a number of spectral regions. To enhance our perception of the spectrum of the parent water isotopologue, H216O, a dataset of 270 745 non-redundant measured transitions is assembled, analyzed, and validated, yielding 19 204 rovibrational energy levels with statistically reliable uncertainties. The present study extends considerably an analysis of the rovibrational spectrum of H216O, published in 2013, by employing an improved methodology, considering about one-third more new observations (often with greatly decreased uncertainties), and using a highly accurate first-principles energy list for validation purposes. The database of experimental rovibrational transitions and empirical energy levels of H216O created during this study is called W2020. Some of the new transitions in W2020 allow the improved treatment of many parts of the dataset, especially considering the uncertainties of the experimental line positions and the empirical energy values. The W2020 dataset is examined to assess where measurements are still lacking even for this most thoroughly studied isotopologue of water, and to provide definitive energies for the lower and upper states of many yet-to-be-measured transitions. The W2020 dataset allows the evaluation of several previous compilations of spectroscopic data of water and the accuracy of previous effective Hamiltonian fits.
Journal
Journal of Physical and Chemical Reference Data [J. Phys. Chem. Ref. Data], American Institute of Physics,
ISSN: 0047-2689, http://ojps.aip.org/jpcrd/.
Focus and Coverage
Journal of Physical and Chemical Reference Data is published by the American Institute of Physics (AIP) for the National Institute of Standards and Technology (NIST); content is published online daily, collected into quarterly online and printed issues (4 issues per year). The objective of the Journal is to provide critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews of measurement techniques may also be included if they shed light on the accuracy of available data in a technical area. Papers reporting correlations of data or estimation methods are acceptable only if they are based on critical data evaluation and if they produce “reference data”—the best available values for the relevant properties. The journal is not intended as a publication outlet for original experimental measurements such as those normally reported in the primary research literature, nor for review articles of a descriptive or primarily theoretical nature.
One source of contributions to the Journal is The National Standard Reference Data System (NSRDS), which was established in 1963 as a means of coordinating on a national scale the production and dissemination of critically evaluated reference data in the physical sciences. Under the Standard Reference Data Act (Public Law 90-396) the National Institute of Standards and Technology of the U.S. Department of Commerce has the primary responsibility in the Federal Government for providing reliable scientific and technical reference data. The Standard Reference Data Program of NIST coordinates a complex of data evaluation centers, located in university, industrial, and other Government laboratories as well as within NIST, which are engaged in the compilation and critical evaluation of numerical data on physical and chemical properties retrieved from the world scientific literature. The participants in this NIST-sponsored program, together with similar groups under private or other Government support which are pursuing the same ends, compose the National Standard Reference Data System.
The primary focus of the NSRDS is on well-defined physical and chemical properties of well-characterized materials or systems. An effort is made to assess the accuracy of data reported in the primary research literature and to prepare compilations of critically evaluated data which will serve as reliable and convenient reference sources for the scientific and technical community.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Damien Albert, Bobby K. Antony, Yaye Awa Ba, Yuri L. Babikov, Philippe Bollard, Vincent Boudon, Franck Delahaye, Giulio Del Zanna, Milan S. Dimitrijevíc, Brian J.Drouin, Marie-Lise Dubernet, Felix Duensing, Masahiko Emoto, Christian P. Endres, Alexandr Z. Fazliev, Jean-Michel Glorian, Iouli E. Gordon, Pierre Gratier, Christian Hill, Darko Jevremovíc, Christine Joblin, Duck-Hee Kwon, Roman V. Kochanov, Erumathadathil Krishnakumar, Giuseppe Leto, Petr A. Loboda, Anastasiya A.Lukashevskaya, Oleg M. Lyulin, Bratislav P. Marinkovíc, Andrew Markwick, Thomas Marquart, Nigel J. Mason, Claudio Mendoza, Tom J. Millar, Nicolas Moreau, Serguei V. Morozov, Thomas Möller, Holger S. P. Müller, Giacomo Mulas, IzumiMurakami, Yury Pakhomov, Patrick Palmeri, Julien Penguen, Valery I. Perevalov, Nikolai Piskunov, Johannes Postler, Alexei I. Privezentsev, Pascal Quinet, YuriRalchenko, Yong-Joo Rhee, Cyril Richard, Guy Rixon, Laurence S. Rothman, Evelyne Roueff, Tatiana Ryabchikova, Sylvie Sahal-Bréchot, Paul Scheier, Peter Schilke, Stephan Schlemmer, Ken W. Smith, Bernard Schmitt, Igor Yu. Skobelev, Vladimir A.Sreckovíc, Eric Stempels, Serguey A. Tashkun, Jonathan Tennyson, Vladimir G.Tyuterev, Charlotte Vastel, Veljko Vujcíc, Valentine Wakelam, Nicholas A. Walton, Claude Zeippen and Carlo Maria Zwölf,
A Decade with VAMDC: Results and Ambitions,
Atoms, 2020, Volume 8, Issue 4, Pages 76,
DOI: 10.3390/atoms8040076, https://doi.org/10.3390/atoms8040076.
Annotation
This paper presents an overview of the current status of the VAMDC e-infrastructure including the current status of the VAMDC connected (or to be connected) databases, updates on the latest technological development within the infrastructure and a presentation of some application tools that make use of the VAMDC e-infrastructure. We analyse the past 10 years of VAMDC development and operation, and assess its impact both on the field of atomic and molecular (A&M) physics itself and on heterogeneous data management in international cooperation. The highly sophisticated VAMDC infrastructure and the related databases developed over this long term make it a perfect resource of sustainable data for future applications in many fields of research. However, we also discuss the current limitations that prevent VAMDC from becoming the main publishing platform and the main source of A&M data for user communities, and present possible solutions under investigation by the consortium. Several user applications examples are presented, illustrating the benefits of VAMDC in current research applications, which often need the A&M data from more than one database. Finally, we present our vision for the future of VAMDC.
M. T. Horsch, C. Niethammer, G. Boccardo, P. Carbone, S. Chiacchiera, M. Chiricotto, J. D. Elliott, V. Lobaskin, P. Neumann, P. Schiffels, M. A. Seaton, I. T. Todorov, J. Vrabec, W. L. Cavalcanti,
Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering,
Journal of Chemical & Engineering Data, 2020, Volume 65, Issue 3, Pages 1313-1329.
Annotation
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at the semantic level. To achieve semantic interoperability, the present work introduces two ontologies that provide a formal specification of the entities occurring in a simulation workflow and the relations between them: The software ontology VISO is developed to represent software packages and their features, and OSMO, an ontology for simulation, modeling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modeling. As a proof of concept, OSMO is employed to describe a use case of the TaLPas workflow management system, a scheduler and workflow optimizer for particle-based simulations.
Journal
Journal of Chemical & Engineering Data [J. Chem. Eng. Data.], American Chemical Society,
ISSN: 0021-9568, e-ISSN: 1520-5134.
The Journal of Chemical & Engineering Data is the leading source for rigorous, experimental data on the physical, thermodynamic, and transport properties of organic and inorganic compounds and their mixtures, including systems of biomechanical interest. In addition, it is the major international source for high-quality experimental data on pure compounds and their mixtures in the gaseous, liquid and solid, states as well as semi-empirical and theoretical correlations for predicting properties of scientific and technological importance. The journal features reviews, evaluations, and predictive schemes for thermophysical properties, along with descriptions of new experimental techniques. Data published in the Journal forms the basis of major numeric databases of technical information. The Journal of Chemical & Engineering Data is an authoritative source of the latest international standards on symbols, terminology, and units of measurement required for the unambiguous reporting of results.
ACS is a congressionally chartered independent membership organization which represents professionals at all degree levels and in all fields of chemistry and sciences that involve chemistry.
Evelyne Roueff, Sylvie Sahal-Bréchot, Milan S. Dimitrijević, Nicolas Moreau and Hervé Abgrall,
The Spectroscopic Atomic and Molecular Databases at the Paris Observatory,
Atoms, 2020, Volume 8, Issue 3, Pages 36,
DOI: 10.3390/atoms8030036, https://doi.org/10.3390/atoms8030036.
Annotation
This paper is intended to give a comprehensive overview of the current status and developments of the Paris Observatory STARK-B, MOLAT and SESAM databases which can be interrogated thanks to interoperability tools. The STARK-B database provides shifting and broadening parameters of different atomic and ionic transitions due to impacts with charged particles (the so-called Stark broadening) for different temperatures and densities. The spectroscopic MOLAT and SESAM databases provide the wavelengths, the oscillator strengths or Einstein spontaneous emission coefficients of H 2 , CO and isotopologues molecules.
Giulio Del Zanna and Peter R. Young,
Atomic Data for Plasma Spectroscopy: The CHIANTI Database, Improvements and Challenges,
Atoms, 2020, Volume 8, Issue 3, Pages 46,
DOI: 10.3390/atoms8030046, https://doi.org/10.3390/atoms8030046.
Annotation
CHIANTI is an atomic database and software package for modeling emission lines and continua from hot astrophysical plasmas. It is freely available to all researchers and has been widely used in the Heliophysics and Astrophysics communities for almost 25 years. In this review, we summarize the properties of the current version of the database and give an overview of the relevant atomic processes. We also discuss progress towards a complete implementation of collisional-radiative modeling, simultaneously solving for atomic level and ion populations for individual elements.
Yuri Ralchenko and Alexander Kramida,
Development of NIST Atomic Databases and Online Tools,
Atoms, 2020, Volume 8, Issue 3, Pages 56,
DOI: 10.3390/atoms8030056, https://doi.org/10.3390/atoms8030056.
Annotation
Over the last 25 years, the atomic standard reference databases and online tools developed at the National Institute of Standards and Technology (NIST) have provided users around the world with the highest-quality data on various atomic parameters (e.g., level energies, transition wavelengths, and oscillator strengths) and online capabilities for fast and reliable collisional-radiative modeling of diverse plasmas. Here we present an overview of the recent developments regarding NIST numerical and bibliographic atomic databases and outline the prospects and vision of their evolution
Michał Słowiński, Franck Thibault, Yan Tan, Jin Wang, An-Wen Liu, Shui-Ming Hu, Samir Kassi, Alain Campargue, Magdalena Konefał, Hubert Jóźwiak, Konrad Patkowski, Piotr Żuchowski, Roman Ciuryło, Daniel Lisak, and Piotr Wcisło,
H2-He collisions: Ab initio theory meets cavity-enhanced spectra,
Physical Review, A, 2020, Volume 101, Pages 052705,
DOI: 10.1103/PhysRevA.101.052705.
Annotation
Fully quantum ab initio calculations of the collision-induced shapes of two rovibrational H2 lines perturbed by He provide an unprecedented subpercent agreement with ultra-accurate cavity-enhanced measurements. This level of consistency between theory and experiment hinges on a highly accurate potential energy surface and a realistic treatment of the velocity changing and dephasing collisions. In addition to the fundamental importance, these results show that ab initio calculations can provide reference data for spectroscopic studies of planet atmospheres at the required accuracy level and can be used to populate spectroscopic line-by-line databases.
Journal
Physical Review, A [Phys. Rev. A], The American Physical Society,
ISSN: 1050-2947, http://pra.aps.org/.
"In the firm belief that an understanding of the nature of the physical universe will be of benefit to all humanity, the Society shall have as its objective the advancement and diffusion of the knowledge of physics."
The divisions, topical groups, forums, and sections play a vital role in the American Physical Society. Units aid the Society in fulfilling its mission to “advance and diffuse the knowledge of physics.” As part of a Society committed to member participation, the units provide opportunities for members to interact with colleagues with similar interests and to keep abreast of new developments in their specialized fields.
Christopher A.Beale, Robert J.Hargreaves, Phillip Coles, Jonathan Tennyson, Peter F.Bernath,
Erratum to “Infrared absorption spectra of hot ammonia” [J Quant Spectrosc Radiat Transf 203 (2017) 410-416],
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 245, Pages 106870,
DOI: 10.1016/j.jqsrt.2020.106870, https://doi.org/10.1016/j.jqsrt.2020.106870.
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M.Cianciosa, K.J.H.Law, E.H.Martin, D.L.Green,
Machine learning for analysis of atomic spectral data,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 240, Pages 106671,
DOI: 10.1016/j.jqsrt.2019.106671, https://doi.org/10.1016/j.jqsrt.2019.106671.
Annotation
Physics based forward models are the basis on which many experimental diagnostics are interpreted. For some diagnostics, models can be computationally expensive which precludes their use in real time analysis. Reduced models have the potential to capture sufficient physics thereby enabling the desired real time analysis. Using statistical inference and machine learning techniques the application of reduced models for inversion of atomic spectral data used to diagnose magnetic fields in a plasma will be examined. Two approaches are considered, (a) a reduction of the forward model where traditional inversion can be performed on the proxy model, and (b) a reduction of the direct inverse where parameters are a function of measured signal. The resulting inversion is sufficiently fast to be utilized in an online context for digital twinning, and ultimately real-time prediction, design, and control of plasma systems, such as tokamaks. These methods will be demonstrated on both simulated and experimentally measured data.
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Semen Mikhailenko, Alain Barbe,
High resolution infrared spectrum of 16O3: The 3600–4300 cm−1 range reinvestigated,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 244, Pages 106823,
DOI: 10.1016/j.jqsrt.2019.106823, https://doi.org/10.1016/j.jqsrt.2019.106823.
Annotation
The spectral range from 3600 to 4300 cm−1 of ozone was reinvestigated, leading to a large improvement of the analysis of the strongest ν1+3ν3 band, visible in atmospheric spectra. Recent progress, particularly in the theoretical predictions and observation of the hot band 4ν3-ν3 has allowed identify the strong anharmonic resonance with the dark 3ν1+ν2 band. As the (310) state is also in interaction with the (211), it was necessary to include seven vibration states to correctly reproduce 3389 transitions with the root mean square deviation of 3.54 × 10−3 cm−1 for line positions and 1295 intensities within 8.6%. We report the Effective Hamiltonian parameters and the band transition moments with the corresponding statistics as well as two line lists of the vibration-rotation transitions, and associated figures of the comparisons between observed and calculated spectra. The first line list containing 15,731 transitions is directly obtained from the fitted parameters. In the second one, the calculated line positions were replaced by the observed ones, for the cases where the (νobs - νcalc) differences were larger than the experimental uncertainty. New improved information on the energy levels and transitions can be used to extend the non-LTE models of the atmospheric ozone towards the energy range above 3500 cm−1.
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M.Konefał, M.Słowiński, M.Zaborowski, R.Ciuryło, D.Lisak, P.Wcisło,
Analytical-function correction to the Hartmann–Tran profile for more reliable representation of the Dicke-narrowed molecular spectra,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Pages 106784,
DOI: 10.1016/j.jqsrt.2019.106784, https://doi.org/10.1016/j.jqsrt.2019.106784.
Annotation
The β-corrected Hartmann–Tran profile (HTP) constitutes an approximation of the partially correlated quadratic speed-dependent billiard-ball profile (SDBBP) easily applicable in calculations. We extend the approach originally developed for self-perturbed molecules [Wcisło et al. J. Quant. Spectrosc. Radiat. Transf. 177, 75–91 (2016)] to systems with a wide range of perturber-to-absorber mass ratios, including those relevant for atmospheric studies. This approach combines the computational simplicity of the HTP with the more physically justified rigid-sphere model for velocity-changing collisions. It is important for the analysis of high-resolution spectra influenced by the Dicke-narrowing effect. The β-corrected HTP enables high quality analytical representation of experimental spectra without incurring the high computational cost of more advanced line-shape models. This correction is directly applicable to any other line-shape model based on the hard-collision model for velocity-changing collisions.
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N.Stolarczyk, F.Thibault, H.Cybulski, H.Jóźwiak, G.Kowzan, B.Vispoel, I.E.Gordon, L.S.Rothman, R.R.Gamache, P.Wcisło,
Evaluation of different parameterizations of temperature dependences of the line-shape parameters based on ab initio calculations: Case study for the HITRAN database,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 240, Pages 106676,
DOI: 10.1016/j.jqsrt.2019.106676, https://doi.org/10.1016/j.jqsrt.2019.106676.
Annotation
Temperature dependences of molecular line-shape parameters are important for the spectroscopic studies of the atmospheres of the Earth and other planets. A number of analytical functions have been proposed as candidates that may approximate the actual temperature dependences of the line-shape parameters. In this article, we use our ab initio collisional line-shape calculations for several molecular systems to compare the four temperature ranges (4TR) representation, adopted in the HITRAN database [J. Quant. Spectrosc. Radiat. Transfer 2017;203:3] in 2016, with the double-power-law (DPL) representation. Besides the collisional broadening and shift parameters, we consider also the most important line-shape parameters beyond Voigt, i.e., the speed dependence of broadening and shift parameters, and real and imaginary parts of the complex Dicke parameter. We demonstrate that DPL gives better overall approximation of the temperature dependencies than 4TR. It should be emphasized that DPL requires fewer parameters and its structure is much simpler and more self-consistent than the structure of 4TR. We recommend the usage of DPL representation in HITRAN, and present DPL parametrization for Voigt and beyond-Voigt line profiles that will be adopted in the HITRAN database. We also discuss the problem of the Hartmann-Tran profile parametrization in which the correlation parameter, η, and frequency of the velocity-changing collisions parameter, νvc, diverges to infinity when collisional shift crosses zero; we recommend a simple solution for this problem.
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Yixin Wang, Jonathan Tennyson and Sergei N. Yurchenko,
Empirical Line Lists in the ExoMol Database,
Atoms, 2020, Volume 8, no. 7,
DOI: 10.3390/atoms8010007.
Annotation
The ExoMol database aims to provide comprehensive molecular line lists for exoplanetaryand other hot atmospheres. The data are expanded by inclusion of empirically derived line lists takenfrom the literature for a series of diatomic molecules, namely CH, NH, OH, AlCl, AlF, OH+, CaF, MgF,KF, NaF, LiCl, LiF, MgH, TiH, CrH, FeH, C2, CP, CN, CaH, and triplet N2. Generally, these line lists areconstructed from measured spectra using a combination of effective rotational Hamiltonian modelsfor the line positions and ab initio (transition) dipole moments to provide intensities. This workresults in the inclusion of 22 new molecules (36 new isotopologues) in the ExoMol database.
O.Fathallah, L.Manceron, N.Dridi, M.Rotger, H.Aroui,
Line intensities and self-broadening coefficients of methyl chloride in the 10 µm region,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Pages 106777,
DOI: 10.1016/j.jqsrt.2019.106777, https://doi.org/10.1016/j.jqsrt.2019.106777.
Annotation
We performed the first systematic measurements of line intensities and pressure broadening coefficients of ro-vibrational absorption transitions of the ν6 perpendicular band of CH335Cl and CH337Cl isotopologues. The spectra were recorded in the spectral region between 920 and 1130 cm−1 with a high-resolution Fourier transform spectrometer. A multi-pressure fitting technique was used to fit a series of seven spectra at pressures of CH3Cl ranging from 1.02 to 10.24 mbar to derive these parameters for about 2132 transitions with 1 ≤ J ≤ 55 and 0 ≤ K ≤ 12. The line intensities were discussed as a function of the rotational quantum numbers, and were used to derive the transition dipole moments squared for each line. The analysis of these moments allows us to derive a consistent set of line intensity parameters such as vibrational transition moments, band intensity as well as Herman-Wallis coefficients. The results were found to be in satisfactory agreement with databases and with low resolution measurements of band intensity.
The rotational dependencies of the self-broadening coefficients have been clearly observed and modeled using an empirical polynomial law. The average accuracies have been estimated to be around 4 and 5% for line intensities and self-broadening coefficients respectively.
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Gang Zhang, Guangzhen Gao, Ting Zhang, Xin Liu, Changde Peng, Tingdong Cai,
Absorption spectroscopy of ethylene near 1.62 µm at high temperatures,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 241, Pages 106748,
DOI: 10.1016/j.jqsrt.2019.106748, https://doi.org/10.1016/j.jqsrt.2019.106748.
Annotation
We report the measured line positions, line intensities, self-broadening coefficients and its temperature exponent n of C2H4 for more than 50 lines in the frequency range 6167.39 to 6177.71 cm−1. These spectroscopic parameters were determined by multi-line fitting using the Voigt profile of absorption spectra measured with a distributed-feedback (DFB) tunable diode laser in a well-controlled heated static absorption cell in a temperature range of 296–600 K. The key factors influencing the uncertainties in the determination of the line intensities and self-broadening coefficients were analyzed respectively. To the best of our knowledge, this is the first study that measures the spectrum of C2H4 near 1.62 µm and the line parameters at elevated temperature.
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H.T.Nguyen, N.H.Ngo, H.Tran,
Line-shape parameters and their temperature dependences predicted from molecular dynamics simulations for O2- and air-broadened CO2 lines,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Pages 106729,
DOI: 10.1016/j.jqsrt.2019.106729, https://doi.org/10.1016/j.jqsrt.2019.106729.
Annotation
Requantized classical molecular dynamics simulations (rCMDS) were performed for CO2 highly diluted in O2 at 200, 250, 296 and 350 K using a site-site intermolecular potential. The simulations were made for 0.5 atm of O2 pressure and for a large range of Doppler widths, covering near-Doppler regime to collisional-dominant regime. The Fourier-Laplace transform of the auto-correlation functions of the dipole moment, calculated by rCMDS, leads to the associated spectra of CO2 broadened by O2. Different effects of collisions between CO2 and O2 molecules are included in the simulated spectra. In order to determine the profile parameters of O2-broadened CO2 lines, the rCMDS-calculated spectra were fitted with the speed-dependent Nelkin–Ghatak profile associated with the first-order line mixing. The collisional line broadening coefficient, its speed dependence component, the Dicke narrowing and the first-order line-mixing parameters were retrieved for lines with J up to 50 and for all considered temperatures. The temperature dependences of these line-shape parameters were then deduced using the usual single power law. From results obtained in this work and those obtained for CO2 in N2 [Nguyen et al., J Chem Phys,149, 224301, 2018], the air-broadened line-shape parameters and their temperature dependences for CO2 lines were calculated and compared with literature data showing very good agreement.
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Magdalena Konefał, Samir Kassi, Didier Mondelain, Alain Campargue,
High sensitivity spectroscopy of the O2 band at 1.27 µm: (I) pure O2 line parameters above 7920 cm−1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 241, Pages 106653,
DOI: 10.1016/j.jqsrt.2019.106653, https://doi.org/10.1016/j.jqsrt.2019.106653.
Annotation
The atmospheric band of O2 near 1.27 µm plays an important role in determining the sounded air-mass from ground or space borne atmospheric spectra. This band consists of narrow absorption lines of the a 1Δg - X 3Σ-g (0-0) transitions superimposed to a much broader collision-induced absorption structure. The present contribution is part of a long standing project aiming to improve different aspects of the spectroscopy of this band by highly sensitive cavity ring down spectroscopy (CRDS).
In the present contribution, low pressure (5 and 10 Torr) spectra of pure O2 were recorded with unprecedented sensitivity in the 7920–8085 cm−1 interval (noise equivalent absorption, αmin, on the order of 10−12 cm−1) using an external cavity diode laser. About 170 lines including electric quadrupole transitions were accurately measured. The weakest lines have intensity on the order of 10−30 cm/molecule. The coupling of the CRDS spectrometer with a self-referenced frequency comb allows for an important gain on the accuracy of the line center determination. Detailed line profile analysis using the quadratic speed-dependent Nelkin-Ghatak profile was performed for a series of twelve lines recorded for pressures up to 150 Torr. In particular, the very weak self-pressure shifts (on the order of 10−3 cm−1/atm) could be determined for the first time. Line intensities with uncertainty of 1% are reported for lines with intensity larger than 10−28 cm/molecule. Accurate spectroscopic parameters of the a 1Δg(v = 0) upper level were fitted to the zero-pressure line centers. An rms value of 108 kHz (3.6 × 10−6 cm−1) is achieved for the (meas.-calc.) differences of the 16O2 a 1Δg(v = 0) upper level (Jmax= 37). Significant deviations compared to the HITRAN database are discussed.
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D.D.Tran, H.Tran, S.Vasilchenko, S.Kassi, A.Campargue, D.Mondelain,
High sensitivity spectroscopy of the O2 band at 1.27 µm: (II) air-broadened line profile parameters,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 240, Pages 106673,
DOI: 10.1016/j.jqsrt.2019.106673, https://doi.org/10.1016/j.jqsrt.2019.106673.
Annotation
A cavity ring down spectrometer referenced to a frequency comb is used to study the profile of air-broadened O2 lines of the 1.27 µm band. To this aim, spectra of O2 in dry air and in N2 with 2% relative abundance of O2 were measured, in the 7720–7920 cm−1 and 7868–7887 cm-1 spectral ranges, respectively. Spectra were recorded at room temperature and various pressures ranging from 50 to 700 Torr. Detailed line-profile analysis is reported for 85 transitions using the speed-dependent Nelkin-Ghatak model and a multi-spectrum treatment of the two series of spectra. Line mixing was found necessary to be taken into account in the analysis of lines in the region of the Q branch. The derived line parameters including the broadening and shifting coefficients, the speed-dependence components of the collisional line broadening and shifting, as well as the Dicke narrowing parameter are discussed and compared to literature data. In particular, the speed-dependence components of the collisional broadening are found to agree satisfactorily with predictions obtained by molecular dynamic simulations. This obtained set of line-shape parameters should allow for improved modeling of atmospheric spectra in the 1.27 µm spectral region.
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M. Toureille, S. Béguier, Tatyana Odintsova, M.Yu. Tretyakov, Olivier Pirali, A. Campargue, The O2 far-infrared absorption spectrum between 50 and 170 cm-1,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 242, Pages 106709,
DOI: 10.1016/j.jqsrt.2019.106709.
Annotation
The oxygen absorption spectrum in the 50–170 cm-1 spectral range is studied at the AILES beam line of the SOLEIL synchrotron with a Fourier transform spectrometer equipped with a 151-m multipass gas cell. The spectrum recorded at room temperature (23.15°C) with a pressure of 19.76 Torr is formed by weak pure rotational magnetic dipole transitions. Line parameters of 26 lines are derived and compared to literature values. In particular, measured line intensities confirm the 45 years-old previous values reported by Boreiko et al. (J. Quant. Spectrosc. Radiat. Transfer 32 (1984)109–117). The agreement with HITRAN intensities (within 1% level for the strongest lines) indicates that the 20% HITRAN error estimate was overly cautious: we show that the error is more likely within 2%.
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S.Makarov, Mikhail Yu.Tretyakov, Philip W.Rosenkranz,
Revision of the 60-GHz atmospheric oxygen absorption band models for practical use,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, Volume 243, Pages 10679,
DOI: 10.1016/j.jqsrt.2019.106798, https://doi.org/10.1016/j.jqsrt.2019.106798.
Annotation
Two models for millimeter-wave absorption by molecular oxygen in the air are updated. To derive the updated parameter set, earlier resonator spectrometer data are refined and recent data on the collisional parameters’ temperature behavior are taken into account. The updated models provide significantly better agreement between laboratory measurements and calculated absorption band profiles than their earlier versions. The predictive ability of the models is confirmed by new experimental data. The covariance matrix of empirical parameter uncertainties, together with absorption-calculation uncertainty, are evaluated for both updated models. Contributions of the various sources to the total calculation uncertainty are discussed.
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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.
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.
Vít Svoboda, Jozef Rakovský, Ondrej Votava,
New insight on ammonia 1.5 µm overtone spectra from two-temperature analysis in supersonic jet,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 227, Pages 201-210,
DOI: 10.1016/j.jqsrt.2019.01.030, https://doi.org/10.1016/j.jqsrt.2019.01.030.
Annotation
The paper presents new high-resolution spectroscopic data for the 1.5 µm region of ammonia. All measurements have been taken in the slit-jet supersonic expansion leading to effective rotational cooling and thus facilitating significant simplification of the spectra. We demonstrate the method of controlling the expansion temperature by changing the ammonia concentration and total stagnation pressure in the jet. This allows recording spectra at 20°K and 80°K, respectively. We demonstrate two-temperature technique based on line intensity analysis using those jet spectra, that proves very effective in determining the lower state energies for states with J"=0,1 and 2. The transitions originating from such states are especially important for the identification of vibrational band origins and a critical evaluation of the accuracy of the latest theoretical calculations. Empirical rotational assignments were performed for 46 ro-vibrational transitions between 6500 cm-1and 6900 cm-1respectively. Seven lines have been identified as R(0) transitions with K"=K"=0, four of which are first-time identifications and/or corrections of previous misassignments. The assignments were then reconfirmed using the R(0) - P(2) ground state combination differences. Additional corresponding P(1) transitions terminating in the J'=K'=0 upper level were found. These point straight to the vibrational band origins. Altogether, band origins for 7 vibrations have been determined and the corresponding R(0), P(1) and P(2) lines have been assigned. Finally, the experimental data are compared to highly-accurate theoretical predictions for ammonia in this spectral range.
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Linfang Ding, Guohui Xiao, Diego Calvanese, Liqiu Meng,
Consistency assessment for open geodata integration: an ontology-based approach,
GeoInformatica, 2019,
DOI: 10.1007/s10707-019-00384-9.
Annotation
Integrating heterogeneous geospatial data sources is important in various domains like smart cities, urban planning and governance, but remains a challenging research problem. In particular, the production of high-quality integrated data from multiple sources requires an understanding of their respective characteristics and a systematic assessment of the consistency within and between the data sources. In order to perform the assessment, the data has to be placed on a common ground. However, in practice, heterogeneous geodata are often provided in diverse formats and organized in significantly different structures. In this work, we propose a framework that uses an ontology-based approach to overcome the heterogeneity by means of a domain ontology, so that consistency rules can be evaluated at the unified ontological representation of the data sources. In our case study, we use open governmental data from Open Data Portals (ODPs) and volunteered geographic information from OpenStreetMap (OSM) as two test data sources in the area of the province of South Tyrol, Italy. Our preliminary experiment shows that the approach is effective in detecting inconsistencies within and between ODP and OSM data. These findings provide valuable insights for a better combined usage of these datasets.
Jean-Michel Hartmann, Ha Tran,
NOTE on the two possible formulations of the Hartmann-Tran line profile,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 233,
DOI: 10.1016/j.jqsrt.2019.05.016.
Annotation
This short note corrects an error made in the errata that followed the original papers presenting the so-called Hartmann-Tran profile and some software to compute it.
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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.
Adam J. Fleisher, Erin M. Adkins, Zachary D. Reed, Hongming Yi, David A. Long, Hélène M. Fleurbaey, and Joseph T. Hodges,
Twenty-Five-Fold Reduction in Measurement Uncertainty for a Molecular Line Intensity,
Physical Review Letters, 2019, Volume 123, Pages 043001,
DOI: 10.1103/PhysRevLett.123.043001, https://doi.org/10.1103/PhysRevLett.123.043001.
Annotation
To accurately attribute sources and sinks of molecules like CO2, remote sensing missions require line intensities (S) with relative uncertainties ur(S)<0.1%. However, discrepancies in S of ≈1% are common when comparing different experiments, thus limiting their potential impact. Here we report a cavity ring-down spectroscopy multi-instrument comparison which revealed that the hardware used to digitize analog ring-down signals caused variability in spectral integrals which yield S. Our refined approach improved measurement accuracy 25-fold, resulting in ur(S)=0.06.
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.
Yan Tan, Roman V. Kochanov, Laurence S. Rothman, Iouli E. Gordon,
Introduction of water-vapor broadening coefficients and their temperature dependence exponents into the HITRAN database, Part I: CO2, N2O, CO, CH4, O2, NH3, and H2S,
Journal of Geophysical Research: Atmospheres, 2019, Volume 124, Issue 21,
DOI: 10.1029/2019JD030929, https://doi.org/10.1029/2019JD030929.
Annotation
The amount of water vapor in the terrestrial atmosphere is highly variable both spatially and temporally. In the tropics it sometimes constitutes 4-5% of the atmosphere. At the same time collisional broadening of spectral lines by water vapor is much larger than that by nitrogen and oxygen. Therefore, in order to accurately characterize and model spectra of the atmospheres with significant amounts of water vapor, the line-shape parameters for spectral lines broadened by water vapor are required. In this work, the line-broadening coefficients (and their temperature dependence exponents) due to the pressure of water vapor for lines of CO2, N2O, CO, CH4, O2, NH3, and H2S from both experimental and theoretical studies were collected and carefully reviewed. A set of semi-empirical models based on these collected data was created and then used to estimate water broadening and its temperature dependence for all transitions of selected molecules in the HITRAN2016 database.
Journal
Journal of Geophysical Research: Atmospheres [Journal of Geophysical Research: Atmospheres].
GR-Atmospheres publishes articles that advance and improve understanding of atmospheric properties and processes, including the interaction of the atmosphere with other components of the Earth system.
Cristina Puzzarini, Julien Bloino, Nicola Tasinato, Vincenzo Barone,
Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy,
Chemical Reviews, 2019, Volume 119, Issue 13, Pages 8131-8191,
DOI: 10.1021/acs.chemrev.9b00007.
Annotation
The past decade has witnessed an increasing interaction between experiment and theory in the field of molecular spectroscopy. On the computational side, ongoing developments of hardware and software have moved computational spectroscopy from a highly specialized research area to a general tool for researchers in different fields of chemical science. However, since its dawn, computational spectroscopy has been characterized by the dichotomies of qualitative and quantitative description, and of interpretation and accuracy. Indeed, the analysis of experiments is seldom straightforward because of the subtle interplay of several different effects, which are not easy to evaluate and isolate, and/or the complexity of the system under consideration. Often, the accuracy has to be set aside for a more qualitative analysis that will provide the means for a broad interpretation. In such a scenario, the most recent advances in theoretical treatments as well as computational tools have opened the way to the reconciliation of accuracy and interpretability, resulting in unequivocal analyses and assignments of experimental spectra and their unbiased interpretation. This Review aims at being a comprehensive, authoritative, critical, and readable account of general interest to the chemistry community because of the wealth of qualitative and quantitative information that can be obtained from spectroscopic investigations. Limiting ourselves to rotational and vibrational spectroscopy, emphasis will be put on accuracy and interpretability as well as on the routes toward their reconciliation and integration.
Chemical Reviews is one of the most highly regarded and highest-ranked journals covering the general topic of chemistry.
The mission of Chemical Reviews is to provide comprehensive, authoritative, critical, and readable reviews of important recent research in organic, inorganic, physical, analytical, theoretical, and biological chemistry.
In addition to the general reviews, the journal has published since 1985 periodic thematic issues focusing on a single theme or direction of emerging research.
ACS is a congressionally chartered independent membership organization which represents professionals at all degree levels and in all fields of chemistry and sciences that involve chemistry.
A.S.Pine,
Speed-dependent line mixing in the ν3 band Q branch of methane,
Journal of Molecular Spectroscopy, 2019, Volume 224, Pages 62-77,
DOI: 10.1016/j.jqsrt.2018.10.038, https://doi.org/10.1016/j.jqsrt.2018.10.038.
Annotation
In 1992, we reported high-resolution spectra of the Q branch of the CH4ν3 band from the Doppler limit to pressures of 500 Torr for various buffer gases recorded with a tunable difference-frequency laser. For P ≤ 100 Torr, the individual transitions were well enough resolved to be fit with simple Dicke-narrowed lineshapes, but at higher pressures, line mixing among the severely blended lines prevented further analysis. Subsequently, using a simultaneous multispectrum analysis, we were able to fit the full range of pressures quite satisfactorily with Dicke-narrowed first-order line-mixing profiles. We also tested scaled model relaxation W-matrix mixing and hypergeometric speed-dependent broadening, but found only minimal improvement not worth the computational complications and increased processing time. Since then, fast quadratic speed-dependence algorithms have been developed, and simplified W-matrix methods involving selected-coupled-doublets have been demonstrated, recently for this same Q branch. Therefore, we have reexamined these newer developments on our higher resolution spectra and found that the improved efficiency is tempered by a strong competition between Dicke narrowing and speed dependence and by a deteriorated fit using only selected-coupled-doublets. A detailed comparative study is reported here, along with some new models proposed and tested for truncating the W-matrix and for a hybrid combination of first-order mixing with selected W-matrix elements.
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.
Bastien Vispoel, Laurent Fissiaux, Muriel Lepère,
CO2-broadening coefficients in the ν3 fundamental band of methane,
Journal of Molecular Spectroscopy, 2019, Volume 360, Pages 1-6,
DOI: 10.1016/j.jms.2018.12.004, https://doi.org/10.1016/j.jms.2018.12.004.
Annotation
In this paper, CO2-broadening coefficients of 11 lines in the ν3 band of CH4, located between 2906 and 2959 cm−1, were measured at room temperature using an improved tunable diode-laser spectrometer. Each line was recorded for 4 different pressures, ranging from 20.15 to 60.20 mbar. The experimental determination of the CO2-broadening coefficients was performed by fitting a theoretical profile on the experimental line shape for each line recorded at each pressure. The Voigt, Rautian-Sobel'man and Galatry models were therefore used. The ratio between the present CO2-broadened results and the data available in the literature for air-broadening is investigated and compared to the ratio between N2- and air-broadening. The γCO2/γair presents significant differences with the ratio γN2/γair is well as a large scattering. This shows the need to make dedicated studies, both experimentally and theoretically, for CO2-broadening coefficients.
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.
Oleg Ulenikov. E. S. Bekhtereva, Olga V. Gromova, A.N. Kakaulin, C. Sydow, S. Bauerecker,
Extended analysis of the ν12 band of 12C2H4 for astrophysical applications: Line strengths, widths, and shifts,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 233, Pages 57-66,
DOI: 10.1016/j.jqsrt.2019.05.017.
Annotation
The high–resolution infrared spectra of 12C2H4 were analyzed in the region of 1360 – 1530 cm-1 where the strong ν12 band is located. 998 line strengths (1491 transitions) were determined from the fit of their line shapes with a Hartmann–Tran profile (Jmax=48 and Kmaxa=17) which is about two times more than in the preceding studies. These data were used in the fit of the effective dipole moment parameters and six such parameters were obtained which reproduce the strengths of the 998 initial lines (1491 transitions) with the drms=2.31%. Self–broadening and self–shift coefficients were determined from the multi–spectrum analysis for sets of lines (J Ka=Ka' Kc') <-- (J Ka' Kc'), Ka'=0,1,2,3,4,5 (in general, 253 lines for determination of self–broadening coefficients and 225 lines for determination of self–shift coefficients). The line list of 19186 transitions is documented.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
D.Viglaska, M.Rey, T.Delahaye, A.V.Nikitin,
First-principles calculations of infrared spectra for three ethylene isotopologues: 13C2H4, 13C12CH4 and 12C2H3D,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 230, Pages 142-154,
DOI: 10.1016/j.jqsrt.2019.04.011, https://doi.org/10.1016/j.jqsrt.2019.04.011.
Annotation
Accurate variational high-resolution spectra calculations are reported for the very first time for three ethylene isotopologues, namely 13C2H4, 13C12CH4 and 12C2H3D, of symmetry D2h, C2v and Cs. Theoretical infrared spectra predictions are given at 296 K in the range [0 - 4500] cm-1 up to 40, 35 and 30, respectively. Calculations are performed using the normal-mode Eckart-Watson Hamiltonian as well as accurate potential and dipole moment surfaces initially derived for the main isotopologue 12C2H4. The construction of the complete line lists is carried out by means of isotopic and symmetry transformations corresponding to the 12C → 13C and H → D substitutions. This work will be useful for future spectral intensity analysis and all line lists will be available in the TheoReTS information system
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.
Elena Zakharenko, F. Lewen, Vadim Ilyushin, H. S. P. Müller, S. Schlemmer, Eugene Alekseev, I. Krapivin, Li-Hong Xu, Ronald Lees, R. Garrod, A. Belloche, K. M. Menten,
Rotational spectroscopy of isotopic species of methyl mercaptan at millimeter and submillimeter wavelengths: CH334SH,
Astronomy and Astrophysics, 2019, Volume 627, Pages A41,
DOI: 10.1051/0004-6361/201935579.
Annotation
Methyl mercaptan (CH3SH) is an important sulfur-bearing species in the interstellar medium, terrestrial environment, and potentially in planetary atmospheres. The aim of the present study is to provide accurate spectroscopic parameters for the most abundant minor isotopolog CH334SH to support radio astronomical observations at millimeter and submillimeter wavelengths. The rotational spectrum of CH334SH, which is complicated by the large-amplitude internal rotation of the CH3 group versus the 34SH frame, was investigated in the 49−510 GHz and 1.1−1.5 THz frequency ranges in natural isotopic abundance. The analysis of the spectrum was performed up to the second excited torsional state, and the obtained data were modeled with the RAM36 program. A fit within experimental accuracy was obtained with a RAM Hamiltonian model that uses 72 parameters. Predictions based on this fit are used to search for CH334SH with the Atacama Large Millimeter /submillimeter Array (ALMA) toward the hot molecular core Sgr B2(N2), but blends with emission lines of other species prevent its firm identification in this source.
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.
Hongming Yi, and Adam J. Fleisher,
High-resolution cavity ring-down spectroscopy of the ν1 + ν6 combination band of methanol at 2.0 μm,
The Journal of Chemical Physics, 2019, Volume 151, Pages 234202,
DOI: 10.1063/1.5125146, https://doi.org/10.1063/1.5125146.
Annotation
Reported here are portions of the infrared absorption cross section for methanol (CH3OH), as measured by frequency-stabilized cavity ring-down spectroscopy (FS-CRDS) at wavelengths near λ = 2.0 µm. High-resolution spectra of two gravimetric mixtures of CH3OH-in-air with nominal mole fractions of 202.2 µmol/mol and 45.89 µmol/mol, respectively, were recorded at pressures between 0.8 kPa and 102 kPa and at a temperature of 298 K. Covering the experimental wavenumber range of 4990 cm−1 to 5010 cm−1 in increments of 0.0067 cm−1 and with an instrument linewidth of 30 kHz, we observed an evolution in the CH3OH spectrum from resolved absorption lines at a low pressure (0.833 kPa) to a pseudocontinuum of absorption at a near-atmospheric pressure (101.575 kPa). An analysis of resolvable features at the lowest recorded pressure yielded a minimum intramolecular vibrational energy redistribution (IVR) lifetime for the OH-stretch (ν1) plus OH-bend (ν6) combination of τIVR ≥ 232 ps—long compared to other methanol overtones and combinations. Consequently, we show that high-resolution FS-CRDS of this relatively weak CH3OH combination band provided an additional avenue by which to study the intramolecular dynamics of this simplest organic molecule with hindered internal rotation.
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.
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.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
D.D. Tran, V.T. Sironneau, J.T. Hodges, R. Armante, J. Cuesta, Ha Tran,
Prediction of high-order line-shape parameters for air-broadened O2 lines using requantized classical molecular dynamics simulations and comparison with measurements,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2019, Volume 222–223, Pages 108-114,
DOI: 10.1016/j.jqsrt.2018.10.013, https://doi.org/10.1016/j.jqsrt.2018.10.013.
Annotation
Line-shape models such as the Hartmann-Tran (HT) profile have adjustable high-order parameters that are usually determined by fits to experimental spectra. As an alternative approach, we demonstrate that fitting the HT profile to theoretical spectra provides high-order line-shape parameters for O2 transitions that are consistent with experimentally determined values. To this end, normalized absorption spectra of air-broadened O2 lines were computed without adjustable parameters using requantized classical molecular dynamics simulations (rCMDS). These theoretical calculations were made at a pressure of 203 kPa and for values of the Doppler width that cover near-Doppler-limited to collisional-broadened pressure conditions. Hartmann-Tran (HT) line profiles with adjustable line-shape parameters were then simultaneously fit to the set of rCMDS-calculated spectra in a global multispectrum analysis. The retrieved high-order line-shape parameters (i.e. the speed dependence of the line broadening and the Dicke narrowing coefficient) were subsequently used as fixed HT parameters in the analysis of seven air-broadened O2 lines of the band a 1Δg-->X 3Σ-g(0,0). The spectra were measured over a fifteen-fold range of total gas pressure at high spectral resolution and signal-to-noise ratio with a frequency-stabilized cavity ring-down spectroscopy system. We show that these predicted parameters enable all the measured lines to be fit to within 1%, which is much better than best fits of the Voigt line profile to the measured spectra. This approach opens the route for predicting high-order line-shape parameters from first-principles calculations and for their inclusion in spectroscopic databases. Furthermore, the temperature dependences of the broadening coefficient and its speed dependent component for air-broadened O2 lines were also calculated using rCMDS.
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.
Communications of the ACM is the leading publication for the computing and information technology fields. Read by computing's leading professionals worldwide, Communications is recognized as the most trusted and knowledgeable source of industry information for today's computing professional.
Each month Communications brings its readership of over 90,000 ACM members in-depth coverage of emerging areas of computer science, new trends in information technology, and practical applications. The prestige and unmatched reputation of Communications is built upon a 50-plus-year commitment to high quality editorial content and a steadfast dedication to advancing the arts, sciences, and applications of information technology.
ACM, the world’s largest educational and scientific computing society, delivers resources that advance computing as a science and a profession. ACM provides the computing field's premier Digital Library and serves its members and the computing profession with leading-edge publications, conferences, and career resources.
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
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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.
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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.
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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, 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.
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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.
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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.
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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.
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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).
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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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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, 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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We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Irina A. Vasilenko, 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.
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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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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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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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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.
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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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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.
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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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.
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.
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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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.
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.
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.)
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
C. Sydow, 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.
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.
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.
О. М. Атаева, В. А. Серебряков,
ОНТОЛОГИЯ ЦИФРОВОЙ СЕМАНТИЧЕСКОЙ БИБЛИОТЕКИ LibMeta,
Информатика и ее применения, 2018, Volume 12, Issue 1, Pages 2-10.
Annotation
При разработке цифровых библиотек особое внимание уделяют модели данных содержимого библиотеки. При этом контент цифровых библиотек может быть описан различными форматами и представлен различными способами. Библиотека, определяемая с помощью системы LibMeta, рассматривается как хранилище структурированных разнообразных данных с возможностью их интеграции с другими источниками данных и предполагает возможность специфицирования своего контента за счет описания предметной области. В качестве средства формализации выступает онтология контента семантической библиотеки. Также вводятся основные понятия для описания задачи интеграции данных из источников Linked Open Data (LOD), понятия для определения произвольного тезауруса. Онтология построена таким образом, чтобы иметь возможность определения семантической библиотеки в произвольной предметной области.
Журнал
Информатика и ее применения [Информатика и ее применения], IOP Publishing.
Jian-qiang Wang, Yu Yang, Lin Li,
Multi-criteria decision-making method based on single-valued neutrosophic linguistic Maclaurin symmetric mean operators,
Neural Computing and Applications, 2018, Volume 30, Issue 5, Pages 1529–1547,
DOI: 10.1007/s00521-016-2747-0, https://doi.org/10.1007/s00521-016-2747-0.
Annotation
This paper investigates a wide range of generalized Maclaurin symmetric mean (MSM) aggregation operators, such as the generalized arithmetic MSM and the generalized geometric MSM, whose predominant characteristic is capturing the interrelationships among multi-input arguments. The single-valued neutrosophic linguistic set plays an essential role in decision making, which can serve as an extension of either a linguistic term set or a single-valued neutrosophic set. This study centers on multi-criteria decision-making (MCDM) issues in which criteria are weighed differently and criteria values are expressed as single-valued neutrosophic linguistic numbers. Based on this foundation, we extend a series of MSM aggregation techniques under single-valued neutrosophic linguistic environments and propose procedures for solving MCDM problems. We also explore the influence of parameters on aggregation results. Finally, we provide a practical example and conduct a comparison analysis between the proposed approach and other existing methods in order to verify the proposed approach and demonstrate its validity.
Journal
Neural Computing and Applications [Neural Computing and Applications].
Jean-Michel Hartmann, Ha Tran, Raymond Armante, Christian Boulet, Alain Campargue, François Forget, Livio Gianfranie, Iouli Gordon, Sandrine Guerlet, Magnus Gustafsson, Joseph T.Hodges, Samir Kassi, Daniel Lisak, Franck Thibault, Geoffrey C.Toonk,
Recent advances in collisional effects on spectra of molecular gases and their practical consequences,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, Volume 213, Pages 178-227,
DOI: 10.1016/j.jqsrt.2018.03.016, https://doi.org/10.1016/j.jqsrt.2018.03.016.
Annotation
We review progress, since publication of the book ``Collisional effects on molecular spectra: Laboratory experiments and models, consequences for applications" (Elsevier, Amsterdam, 2008), on measuring, modeling and predicting the influence of pressure (ie of intermolecular collisions) on the spectra of gas molecules. We first introduce recently developed experimental techniques of high accuracy and sensitivity. We then complement the aforementioned book by presenting the theoretical approaches, results and data proposed (mostly) in the last decade on the topics of isolated line shapes, line-broadening and -shifting, line-mixing, the far wings and associated continua, and collision-induced absorption. Examples of recently demonstrated consequences of the progress in the description of spectral shapes for some practical applications (metrology, probing of gas media, climate predictions) are then given. Remaining issues and directions for future research are finally 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.
L.L.Ng, T.L.Tan, A.H.Chia,
First analysis of the hybrid A/B-type 2ν8 band of C2HD3 and the Coriolis interactions with the ν3 + ν4 band by high-resolution FTIR spectroscopy,
Journal of Molecular Spectroscopy, 2018, Volume 344, Pages 27-33,
DOI: 10.1016/j.jms.2017.10.007, https://doi.org/10.1016/j.jms.2017.10.007.
Annotation
Using a Fourier transform infrared (FTIR) spectrometer, the spectrum of the 2ν8 band of ethylene-d3 (C2HD3) was measured between 1745 to 1905 cm−1 at an unapodized resolution of 0.0063 cm−1. For the first time, 1664 perturbed and unperturbed a- and b-type absorption lines of the band were recorded, assigned and fitted using the Watson's A-reduced Hamiltonian in the Ir representation to derive rovibrational constants up to four quartic terms for the v8 = 2 state. Three rotational constants of the v3 = v4 = 1 state were also derived for the first time in this work from the analysis of the a- and b-Coriolis resonances with the v8 = 2 state, together with a set of resonance parameters. The root-mean-square (rms) deviation of the FTIR fit was 0.0010 cm−1. The band centers of the 2ν8 and ν3 + ν4 bands were determined to be 1831.457508 ± 0.000071 cm−1 and 1812.629 ± 0.022 cm−1, respectively. A set of ground state rovibrational constants of C2HD3 up to five quartic constants was also derived with improved precision from a simultaneous fit of 377 ground state combination differences (GSCDs) from a-type infrared transitions of the present analysis and 906 GSCDs from the previous work on the C-type ν8 band, with an rms deviation of 0.00043 cm−1. The transition dipole moment rati0 |μ0/μb| was found to be 2.194 ± 0.072.
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.Faye, L.Manceron, P.Roy, V.Boudon, M.Loëte,
First high resolution analysis of the v3 band of the isotopologue 36SF6,
Journal of Molecular Spectroscopy, 2018, Volume 346, Pages 23-26,
DOI: 10.1016/j.jms.2018.01.002, https://doi.org/10.1016/j.jms.2018.01.002.
Annotation
The v3 band of the 36SF6 isotopologue has been recorded in natural abundance (0.02%) at 153°K-temperature with doppler limited resolution, using a Fourier transform spectrometer. For the first time, the high resolution analysis of this band is performed thanks to the Dijon tensorial formalism model. The effective Hamiltonian parameters are determined and the interest of studying rare SF6 isotopologues is discussed.
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.
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.
Our Professional/Trade (P/T) business serves professionals and consumers alike, producing books, subscription content, and information services, in all media, in targeted categories. Our portfolio of global brands includes For Dummies, Frommer's, Betty Crocker, Pillsbury, CliffsNotes, Webster's New World, J.K. Lasser, Jossey-Bass, Pfeiffer, and Sybex. Subject areas include business, technology, architecture, professional culinary, psychology, education, travel, health, religion, consumer reference, pets, and general interest.
Wiley Higher Education serves undergraduate, graduate, and advanced placement students, lifelong learners, and, in Australia, secondary school students. We publish educational materials in all media, notably through WileyPLUS, our integrated online suite of teaching and learning resources. Our programs target the sciences, engineering, computer science, mathematics, business and accounting, statistics, geography, hospitality and the culinary arts, education, psychology, and modern languages.
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.
