Semiclassical Nonadiabatic Dynamics Based on Quantum Trajectories for the O(³P,¹D)+H₂ System

Author(s)

Sophya Garashchuk, University of South Carolina--ColumbiaFollow
Vitaly A. Rassolov, University of South Carolina - ColumbiaFollow
George C. Schatz, Northwestern University

Document Type

Article

Subject Area(s)

Chemistry

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.

Digital Object Identifier (DOI)

https://doi.org/10.1063/1.2208615

Publication Info

Published in Journal of Chemical Physics, Volume 124, Issue 24, 2006, pages 244307-.

Rights

© Journal of Chemical Physics 2006, American Institute of Physics.

APA Citation

Garashchuk, S., Rassolov, V., & Schatz, G. (2006). Semiclassical Nonadiabatic Dynamics Based on Quantum Trajectories for the O(³P,¹D)+H₂ System. Journal of Chemical Physics, 124(24), 244307. https://doi.org/10.1063/1.2208615