The O(P3,D1)+H2→OH+Hreaction 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.
Published in The Journal of Chemical Physics, Volume 124, Issue 244307, 2006.
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The following article appeared in
Garashchuk, S., Rassolov, V. A., & Schatz, G. C. (2006). Semiclassical nonadiabatic dynamics based on quantum trajectories for the O(3P,1D) + H2 system. The Journal of Chemical Physics, 124, 244307. http://dx.doi.org/10.1063/1.2208615
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