Электронная библиотека (репозиторий) Томского государственного университета
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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   Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces
Authors: Rey, Michaël | Nikitin, Andrei V. | Tyuterev, Vladimir G.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2015. Vol. 164. P. 207-220
Type: статьи в журналах
Date: 2015
Description: Accurate basis set convergence of first-principles predictions of rotationally resolved spectra at high energy range is a common challenging issue for variational methods. In this paper, a detailed co ... More
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