Quasi-classical trajectory studies of the stereodynamics of the reaction O + HCl → ClO + H

Abstract

The stereodynamics of the O + HCl → ClO + H reaction are investigated by quasi-classical trajectory (QCT) method. The calculations are carried out on the ground 1 1A′ potential energy surface (PES). The orientation and alignments of the product rotational angular momentum for the title reaction are reported. The influence of collision energy on the product vector properties is also studied in the present work. Four (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), and (2π / σ)(dσ21−/dωt), and have been calculated in the center of mass frame.