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 is first validated for the title reaction and further employed to produce the integral cross sections and rate constants. No resonance structures have been observed in both the QCT J = 0 and the quantum reaction probabilities of OH + F as well as in the QCT integral cross sections of both product channels, while there are some undulations in the calculated quantum reaction probabilities of HF + O. It is also found that Coriolis coupling effects play a significant role in the quantum calculation and that formation of the OH product is favored over the HF product in the reactive system.