New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory

Chaoyuan Zhu*, K. Nobusada, H. Nakamura

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

70 Scopus citations

Abstract

A trajectory surface hopping (TSH) method incorporating the analytical Zhu-Nakamura semicalssical theory of nonadiabatic transition was implemented. The new method was tested by studying the charge transfer processes in the collinear H3 + system. The method was found to agree with exact quantum calculations. Computational efforts were reduced because the theory enabled the predetermined calculation of potential energy surfaces.

Original languageEnglish
Pages (from-to)3031-3044
Number of pages14
JournalJournal of Chemical Physics
Volume115
Issue number7
DOIs
StatePublished - 15 Aug 2001

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