Analytic route to tunneling splittings using semiclassical perturbation theory

We present an efficient, analytical, and simple route to approximating tunneling splittings in multidimensional chemical systems, directly from ab initio computations. The method is based on the Wentzel–Kramers–Brillouin (WKB) approximation combined with the vibrational perturbation theory. Anharmon...

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Bibliografiske detaljer
Main Authors: Burd, TAH, Clary, DC
Format: Journal article
Sprog:English
Udgivet: American Chemical Society 2020