A comparative study of the H + FO (v = 0, j = 0) --> (OH + F)/(HF + O) reaction from QM and QCT methods.

Abstract

The dynamics of the title reaction are investigated using both the time-dependent quantum wave packet and the quasi-classical trajectory methods and employing a recently developed adiabatic ground 1(3)A'' potential energy surface [Gomez-Carrasco et al. J. Chem. Phys. 2004, 121, 4605]. By comparison to the quantum J = 0 reaction probabilities, the QCT method… (More)
DOI: 10.1021/jp9003505

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