A quasi-classical trajectory (QCT) study of the H + OF reaction stereodynamics

Abstract

Based on the global three-dimensional adiabatic potential surface of the 13A′ excited electronic state (J. Chem. Phys. 2005, 123, 114310) of the OHF system, we investigated the H + OF → OH + F/HF + O reaction stereodynamics by using the quasi-classical trajectory (QCT) method. The four polarization-dependent differential cross sections (PDDCSs) and the three angular distributions P(θr), P([Formula: see text]), P(θr, [Formula: see text]) were calculated at a low collision energy of 0.48 eV for both product channels. The results indicated that the products are backward-scattering on the triplet state, and the product rotational angular momenta are aligned or oriented. Moreover, there is a remarkable difference between the polarization behaviors of the two product channels. Product orientation exhibited by the OH + F channel is found to be absent in the HF + O channel at this collision energy albeit the latter shows stronger alignment along the direction perpendicular to the reagent relative velocity k than OH + F.