Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions

Jian Yun Fang, Sharon Hammes-Schiffer

Research output: Contribution to journalArticle

Abstract

The extension of the surface hopping method "molecular dynamics with quantum transitions" (MDQT) to double proton transfer and proton-coupled electron transfer reactions is tested by comparison to fully quantum dynamical calculations for simple model systems. These model systems each include four potential energy surfaces and three or four avoided curve crossings. The agreement between the MDQT and fully quantum dynamical calculations provides validation for the application of MDQT to these biologically important processes.

Original languageEnglish (US)
Pages (from-to)8933-8939
Number of pages7
JournalJournal of Chemical Physics
Volume107
Issue number21
DOIs
StatePublished - Dec 1 1997

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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