Algorithm for solving the inverse vibronic problem on the basis of SVL fluorescence spectra
- Авторы: Chernavina M.L.1, Novoselova A.V.1, Berezin K.V.1, Likhter A.M.2, Gaisina A.R.2, Stepanovich E.Y.2, Kartashov M.V.3, Egorenkova T.A.2, Antonova E.M.2, Grechukhina O.N.3
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Учреждения:
- National Research Saratov State University
- Astrakhan State University
- Caspian Institute of Sea and River Transport
- Выпуск: Том 11, № 3 (2017)
- Страницы: 575-579
- Раздел: Article
- URL: https://journals.rcsi.science/1027-4510/article/view/193113
- DOI: https://doi.org/10.1134/S1027451017030041
- ID: 193113
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Аннотация
Computer methods whereby the inverse vibronic problem is solved on the basis of resonance fluorescence spectra with the use of modern quantum-mechanical methods for constructing structuraldynamic models of polyatomic molecules are discussed. An algorithm is proposed for solving the inverse vibronic problem according to resonance fluorescence spectra under laser excitation, and the corresponding calculation programs are constructed. The initial program data are acquired by means of an original software package which implements the scaling of quantum-mechanical force fields in two electronic states. The Duschinsky matrix and the initial matrix of shifts in normal coordinates caused by electron excitation are calculated in the Cartesian and natural vibrational coordinates. The program data are taken from quantum-molecular models based on calculations performed via ab initio modern quantum-mechanical methods and density functional theory. The algorithm is tested through the calculation of a model molecular system.
Об авторах
M. Chernavina
National Research Saratov State University
Email: nusena1975@mail.ru
Россия, Saratov, 410012
A. Novoselova
National Research Saratov State University
Email: nusena1975@mail.ru
Россия, Saratov, 410012
K. Berezin
National Research Saratov State University
Автор, ответственный за переписку.
Email: nusena1975@mail.ru
Россия, Saratov, 410012
A. Likhter
Astrakhan State University
Email: nusena1975@mail.ru
Россия, Astrakhan, 414056
A. Gaisina
Astrakhan State University
Email: nusena1975@mail.ru
Россия, Astrakhan, 414056
E. Stepanovich
Astrakhan State University
Email: nusena1975@mail.ru
Россия, Astrakhan, 414056
M. Kartashov
Caspian Institute of Sea and River Transport
Email: nusena1975@mail.ru
Россия, Astrakhan, 414014
T. Egorenkova
Astrakhan State University
Email: nusena1975@mail.ru
Россия, Astrakhan, 414056
E. Antonova
Astrakhan State University
Email: nusena1975@mail.ru
Россия, Astrakhan, 414056
O. Grechukhina
Caspian Institute of Sea and River Transport
Email: nusena1975@mail.ru
Россия, Astrakhan, 414014
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