Non-Born-Oppenheimer trajectories with self-consistent decay of mixing

Chaoyuan Zhu, Ahren W. Jasper, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

124 Scopus citations

Abstract

A semiclassical trajectory method, known as the self-consistent decay of mixing (SCDM) method is discussed. It is used for the treatment of electronically nonadiabatic dynamics. The method solves the problem of unphysical mixed final states by including decay-of-mixing terms in the equations for the evolution of the electronic state populations. Results show that the SCDM method is useful for the simulation of photochemical reactions.

Original languageEnglish (US)
Pages (from-to)5543-5557
Number of pages15
JournalJournal of Chemical Physics
Volume120
Issue number12
DOIs
StatePublished - Mar 22 2004

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