Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions

John Morelli, Sharon Hammes-Schiffer

Research output: Contribution to journalArticle

Abstract

A general method for fully quantum mechanical wavepacket propagation on multiple adiabatic potential surfaces is developed. An analytical expression is derived for the second-derivative nonadiabatic coupling terms that arise in the adiabatic representation. Both this fully quantum mechanical wavepacket propagation method and the mixed quantum/classical surface hopping method "molecular dynamics with quantum transitions" (MDQT) are applied to a one-dimensional two-state model system for a proton transfer reaction. The remarkable agreement between the wavepacket and the MDQT methods justifies the use of MDQT for simulation of proton transfer reactions in solution.

Original languageEnglish (US)
Pages (from-to)161-170
Number of pages10
JournalChemical Physics Letters
Volume269
Issue number1-2
DOIs
StatePublished - Apr 25 1997

ASJC Scopus subject areas

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

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