Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCI

摘要

A first quasiclassical trajectory calculation for the reaction H + OCl→OH + Cl, HCl + O has been carried out on the ground 1~1 A' potential energy surface (PES) at the collision energy of 7.6 kcal/mol. The stereodynamics and product state distributions were focused on computation and analysis. It was found that, for both the OH and HCl products, the product rotational alignment and orientation were very weak. Most of the OH products are at lower vibrational levels. The HCl products dominantly populate in the ground vibrational state v'=0. Inverted rotational state distributions were found in each of the vibrational state for both the OH and HCl products. As a consequence, the title reaction takes place dominantly through an indirect mechanism involving a long-lived complex.