Theoretical Study of the H+ClO Reaction

We present a theoretical study of the H+OCl system on an accurate ab initio potential energy surface (PES) investigated by Peterson et al. J. Chem. Phys. 113 (2000) 6186. Both the exact time-dependent quantum wave packet (TDWP) and quasi-classical trajectory (QCT) methods are employed. The results of reaction probabilities for total angular momentum J=0 and the integral cross section calculated by the TDWP are in good agreement with the QCT ones. Additionally, the nearly forward-backward symmetric product scattering angular distributions and the weak products' rotational alignment effect obtained by the QCT calculations are attributed to a long-lived intermediate reaction process.