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J Chem Phys. 2006 Jun 28;124(24):244307.

Semiclassical nonadiabatic dynamics based on quantum trajectories for the O(3P,1D) + H2 system.

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1
Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, USA. sgarashc@mail.chem.sc.edu

Abstract

The O(3P,1D) + H2 --> 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.

PMID:
16821977
DOI:
10.1063/1.2208615
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