The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations

A. W. Jasper, M. D. Hack, Donald G Truhlar

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83 Scopus citations

Abstract

Semiclassical methods were tested on a family of four weakly coupled three-atom systems called the YRH systems with features qualitatively similar to the BrH2 system. Using the TFS algorithm, it was found, for the model systems studied, that hopping to the ground state is rare, but once the system is in the ground state, a large percentage of trajectories experience at least one frustrated hopping attempt. This observation indicates that the new YRH model systems provide a good test cases for studying the treatment of frustrated hops.

Original languageEnglish (US)
Pages (from-to)1804-1816
Number of pages13
JournalJournal of Chemical Physics
Volume115
Issue number4
DOIs
StatePublished - Jul 22 2001

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