THEORETICAL STUDY OF THE STEREO-DYNAMICS OF THE REACTION O + HCl → ClO + H

Abstract

Quasi-classical trajectory (QCT) method is used to study the stereo-dynamics of the title reaction on the ground 1 1A′ potential energy surface (PES). Differential cross-sections (DCSs) and alignments of the product rotational angular momentum for the reaction are reported. The influence of collision energy on the product vector properties is also studied in the present work. The distribution of angle between k and j′, P(θr), the distribution of dihedral angle denoting k-k′-j′ correlation, P(ϕr) ⋅ (2π/σ)( d σ00/ d ωt), (2π/σ)( d σ20/ d ωt), (2π/σ)( d σ22+/ d ωt) and (2π/σ)(dσ21-/dωt) have been calculated in the center of mass frame, respectively.