Semiclassical nonadiabatic dynamics based on quantum trajectories for the O( 3P, 1P) + H 2 system

Sophya Garashchuk*, Vitaly A. Rassolov, George C. Schatz

*Corresponding author for this work

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

The O( 3P, 1D)+H 2→OH+H reaction is studied using trajectory dynamics within the approximate quantum potential approach. Calculations of the wave-packet reaction probabilities are performed for four coupled electronic states for total angular momentum J=0 using a mixed coordinate/polar representation of the wave function. Semiclassical dynamics is based on a single set of trajectories evolving on an effective potential-energy surface and in the presence of the approximate quantum potential. Population functions associated with each trajectory are computed for each electronic state. The effective surface is a linear combination of the electronic states with the contributions of individual components defined by their time-dependent average populations. The wave-packet reaction probabilities are in good agreement with the quantum-mechanical results. Intersystem crossing is found to have negligible effect on reaction probabilities summed over final electronic states.

Original languageEnglish (US)
Article number244307
JournalJournal of Chemical Physics
Volume124
Issue number24
DOIs
StatePublished - 2006

ASJC Scopus subject areas

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

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