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 journalArticlepeer-review

26 Scopus citations


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
Issue number24
StatePublished - 2006

ASJC Scopus subject areas

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

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