Электронная библиотека (репозиторий) Томского государственного университета
2015 | Tyuterev, Vladimir G. | статьи в журналах | Nikitin, Andrei V.

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Add   An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules
Authors: Nikitin, Andrei V. | Rey, Michaël | Tyuterev, Vladimir G.
Source: Journal of chemical physics. 2015. Vol. 142, № 9. P. 094118-1-094118-13
Type: статьи в журналах
Date: 2015
Description: A simultaneous use of the full molecular symmetry and of an exact kinetic energy operator (KEO) is of key importance for accurate predictions of vibrational levels at a high energy range from a potent ... 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
Add   Methane high-temperature partition function from contact transformations and variational calculations
Authors: Nikitin, Andrei V. | Rey, Michaël | Tashkun, Sergey A. | Tyuterev, Vladimir G. | Krishna, Balasubramoniam Murali
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2015. Vol. 167. P. 53-63
Type: статьи в журналах
Date: 2015
Description: The temperature dependence of the methane 12CH4 partition function was investigated up to T=3000 K. The ro-vibrational energy levels were calculated using high-order contact transformation (CT) method ... More
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