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This article is cited in 1 scientific paper (total in 1 paper)
Spectroscopy of atoms and molecules
The hybrid diabatization method and its application to the CaH quasi-molecule
D. V. Vlasova, D. S. Rodionovb, A. K. Belyaevb a T-Systems Rus, St. Petersburg, 199034, Russia
b Herzen State Pedagogical University of Russia, St. Petersburg, 191186, Russia
Abstract:
A procedure for diabatization of quantum-chemical data is proposed that allows one to surmount the problem of $\delta$-shaped peaks of nonadiabatic matrix elements $\langle j|\frac{\partial}{\partial R}|k\rangle$ by passing to a hybrid diabatic representation of a system of coupled channel equations of nuclear dynamics with the use of model nonadiabatic matrix elements that approach initially specified matrix elements. Results of the application of this method within the framework of the Landau–Zener model are presented for the example of the CaH collision system.
Received: 05.10.2017 Revised: 11.12.2017
Citation:
D. V. Vlasov, D. S. Rodionov, A. K. Belyaev, “The hybrid diabatization method and its application to the CaH quasi-molecule”, Optics and Spectroscopy, 124:5 (2018), 579–585; Optics and Spectroscopy, 124:5 (2018), 611–617
Linking options:
https://www.mathnet.ru/eng/os993 https://www.mathnet.ru/eng/os/v124/i5/p579
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