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Direct deperturbation analysis of the A(2)Pi ∼ B(2)Sigma(+) complex of (LiAr)-Li-7,6 isotopomersстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Meshkov V.V., Pazyuk E.A., Zaitsevskii A., Stolyarov A.V., Bruhl R., Zimmermann D.
- Журнал: Journal of Chemical Physics
- Том: 123
- Номер: 20
- Год издания: 2005
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 204307
- DOI: 10.1063/1.2125747
- Аннотация: Direct deperturbation analysis of the highly accurate experimental rovibronic term values of the A (2)Pi similar to B (2)Sigma(+) complex of LiAr {[}R. Bruhl and D. Zimmermann, J. Chem. Phys. 114, 3035 (2001)] has been performed in the framework of inverted close-coupling approach implicitly adjusted to the unified treatment of the overall A similar to B coupling effect without reducing the rovibrational dimensionality. The nonlinear fitting procedure was supported by the ab initio calculations on the spin-orbit and angular coupling matrix elements between the lowest X (2)Sigma(+), A (2)Pi, and B (2)Sigma(+) states. The analytical grid mapping based on the reduced variable representation of the radial coordinate r was used to improve the efficiency of the solution of the close-coupling radial equations near the dissociation limit. The mutual A similar to X perturbation effect on the A (2)Pi term values and spin-rotation splitting of the ground state were evaluated for both (LiAr)-Li-7,6 isotopomers. The resulting empirical potential-energy curves for the adiabatic A (2)Pi and B (2)Sigma(+) states, along with the refined r-dependent nonadiabatic matrix elements, reproduce the total rovibronic structure of the (LiAr)-Li-7 complex with the standard deviation of 0.003 cm(-1). The mass invariance of the deperturbed electronic parameters was confirmed by the calculation of the rovibronic term values of the (LiAr)-Li-6 isotopomer which coincided with their experimental counterparts within 0.004 cm(-1).
- Добавил в систему: Мешков Владимир Владимирович
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