New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory. II. Application to the charge transfer processes in the 3D DH2+ system

ChaoYuan Zhu*, Hideyuki Kamisaka, Hiroki Nakamura

*Corresponding author for this work

Research output: Contribution to journalArticle

56 Scopus citations

Abstract

The trajectory surface hopping (TSH) method was implemented using the Zhu-Nakamura semiclassical theory of nonadiabatic transition. The method is tested by applying it to charge transfer processes in the 3D DH2+ system. Numerical results showed that the method worked well at all energies and for all initial vibrational states.

Original languageEnglish
Pages (from-to)3234-3247
Number of pages14
JournalJournal of Chemical Physics
Volume116
Issue number8
DOIs
StatePublished - 22 Feb 2002

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