Электронная библиотека (репозиторий) Томского государственного университета
2016 | Nikitin, Andrei V.

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Add   Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280–7800 cm-1)
Authors: Rey, Michaël | Campargue, Alain | Kassi, Samir | Mondelain, Didier | Tyuterev, Vladimir G. | Nikitin, Andrei V.
Source: Physical chemistry chemical physics. 2016. Vol. 18, № 1. P. 176-189
Type: статьи в журналах
Date: 2016
Description: A detailed study of methane spectra in the highly congested icosad range of 6280–7800 cm−1 has been performed using global variational calculations derived from accurate ab initio potential energy and ... More
Add   Analyses and modeling of the 12CH4 spectrum at 80K between 6539 and 6800 cm-1
Authors: Nikitin, Andrei V. | Tashkun, Sergey A. | Kassi, Samir | Mondelain, Didier | Campargue, Alain | Tyuterev, Vladimir G. | Rey, Michaël
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2016. Vol. 168. P. 207-216
Type: статьи в журналах
Date: 2016
Description: Accurate rovibrational analysis of the lower part of the Icosad 12CH4 spectrum in the 6539–6800 cm−1 region is reported. The analysis uses the WKLMC experimental line list previously obtained in Greno ... More
Add   First fully ab initio potential energy surface of methane with a spectroscopic accuracy
Authors: Nikitin, Andrei V. | Rey, Michaël | Tyuterev, Vladimir G.
Source: Journal of Chemical Physics. 2016. Vol. 145, № 11. P. 114309-1-114309-16
Type: статьи в журналах
Date: 2016
Description: Full 9-dimensional ab initio potential energy surfaces for the methane molecule are constructed using extended electronic structure coupled-cluster calculations with various series of basis sets follo ... More
Add   First theoretical global line lists of ethylene (12C2H4) spectra for the temperature range 50-700 K in the far-infrared for quantification of absorption and emission in planetary atmospheres
Authors: Rey, Michaël | Nikitin, Andrei V. | Tyuterev, Vladimir G. | Delahaye, Thibault
Source: Astronomy and astrophysics. 2016. Vol. 594. P. A47 (1-16)
Type: статьи в журналах
Date: 2016
Description: We present the construction of complete and comprehensive ethylene line lists for the temperatures 50−700 K based on accurate ab initio potential and dipole moment surfaces and extensive first-princip ... More
Add   Full-dimensional potential energy and dipole moment surfaces of GeH4 molecule and accurate first-principle rotationally resolved intensity predictions in the infrared
Authors: Nikitin, Andrei V. | Rodina, Alena A. | Krishna, Balasubramoniam Murali | Tyuterev, Vladimir G. | Rey, Michaël
Source: The Journal of Physical Chemistry A. 2016. Vol. 120, № 45. P. 8983-8997
Type: статьи в журналах
Date: 2016
Description: Nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19 882 points. PES analytical r ... More
Add   Measurements and modeling of cold 13CH4 spectra in the 3750-4700 cm-1 region
Authors: Brown, L. R. | Sung, K | Rey, Michaël | Tashkun, Sergey A. | Tyuterev, Vladimir G. | Crawford, T. J. | Smith, M. A. H. | Mantz, A. W. | Nikitin, Andrei V.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2016. Vol. 174. P. 88-100
Type: статьи в журналах
Date: 2016
Description: A new study of 13CH4 line intensities and positions was performed in the Octad region between 3750 and 4700 cm−1. Using 13C-enriched samples, spectra were recorded with both the McMath–Pierce FTS at K ... More
Add   The 13CH4 absorption spectrum in the Icosad range (66007692 cm1) at 80 K and 296 K: Empirical line lists and temperature dependence
Authors: Campargue, Alain | Zbiri, Y. | Mondelain, Didier | Kassi, Samir | Karlovets, Ekaterina Vladimirovna | Nikitin, Andrei V. | Rey, Michaël | Starikova, Evgeniya N. | Tyuterev, Vladimir G. | Béguier, S.
Source: Journal of molecular spectroscopy. 2016. Vol. 326. P. 115-121
Type: статьи в журналах
Date: 2016
Description: The 13CH4 absorption spectrum has been recorded at 296 K and 80 K in the Icosad range between 6600 and 7700 cm−1. The achieved noise equivalent absorption of the spectra recorded by differential absor ... More
Add   TheoReTS - An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces
Authors: Rey, Michaël | Babikov, Yurii L. | Tyuterev, Vladimir G. | Nikitin, Andrei V.
Source: Journal of molecular spectroscopy. 2016. Vol. 327. P. 138-158
Type: статьи в журналах
Date: 2016
Description: Knowledge of intensities of rovibrational transitions of various molecules and theirs isotopic species in wide spectral and temperature ranges is essential for the modeling of optical properties of pl ... More
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