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Theoretical study of spin–orbit and Coriolis coupling among the low-lying states of Rb2 and Cs2статья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 февраля 2017 г.
- Авторы: Pazyuk E.A., Revina E.I., Stolyarov A.V.
- Журнал: Chemical Physics
- Том: 462
- Год издания: 2015
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 51
- Последняя страница: 56
- DOI: 10.1016/j.chemphys.2015.07.018
- Аннотация: The spin–orbit (SO) and angular (Coriolis) coupling matrix elements of rubidium and cesium dimers have been calculated between the states converging to the lowest three dissociation limits. The relevant quasi-relativistic matrix elements were evaluated for a wide range of internuclear distances and density grid in the basis of the spin-averaged wave functions corresponding to pure Hund’s coupling case (a). Both shape and energy consistent small (9-electrons) effective core pseudopotentials were used to monitor a sensitivity of the matrix elements to the particular basis set. The dynamic correlation has been taken accounted by a large scale multi-reference configuration interaction method which was applied for only two valence electrons. The l-independent core-polarization potentials were employed to take into account the residual core-valence effect. The assessment of current accuracy of the present ab initio functions is discussed by a comparison with preceding calculations and their empirical counterparts.
- Добавил в систему: Столяров Андрей Владиславович
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