Электронная библиотека (репозиторий) Томского государственного университета
поверхность потенциальной энергии | Nikitin, Andrei V.

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Add   High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species
Authors: Egorov, Oleg V. | Rey, Michaël | Kochanov, Roman V. | Nikitin, Andrei V. | Tyuterev, Vladimir G.
Source: Chemical physics letters. 2023. Vol. 811. P. 140216 (1-7)
Type: статьи в журналах
Date: 2023
Description: In this work, a series of potential energy surfaces (PESs) of S2O was constructed in order to get the most accurate ab initio band origins of this massive molecule. The convergence of the coupled clus ... More
Add   Ro-vibrational levels and their (e-f) splitting of acetylene molecule calculated from new potential energy surfaces
Authors: Nikitin, Andrei V. | Protasevich, Alexander E. | Rodina, Alena A. | Rey, Michaël | Tajti, Attila | Tyuterev, Vladimir G.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2022. Vol. 292. P. 108349 (1-20)
Type: статьи в журналах
Date: 2022
Add   Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins
Authors: Nikitin, Andrei V. | Protasevich, Alexander E. | Rodina, Alena A. | Rey, Michael | Tajti, Attila | Tyuterev, Vladimir G.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2021. Vol. 260. P. 107478 (1-13)
Type: статьи в журналах
Date: 2021
Description: Vibrational energy levels of H2CO are reported using variational nuclear motion calculations from new ab initio and empirically optimized full 6-dimensional ab initio potential energy surfaces in the ... More
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