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

Sophya Garashchuk, Vitaly A. Rassolov, George C Schatz

Research output: Contribution to journalArticle

24 Citations (Scopus)

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
Article number244307
JournalJournal of Chemical Physics
Volume124
Issue number24
DOIs
Publication statusPublished - 2006

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Electronic states
Trajectories
trajectories
Wave packets
electronics
wave packets
polar coordinates
Potential energy surfaces
Angular momentum
Wave functions
angular momentum
potential energy
wave functions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Semiclassical nonadiabatic dynamics based on quantum trajectories for the O( 3P, 1P) + H 2 system. / Garashchuk, Sophya; Rassolov, Vitaly A.; Schatz, George C.

In: Journal of Chemical Physics, Vol. 124, No. 24, 244307, 2006.

Research output: Contribution to journalArticle

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