The effect of spin–orbit coupling on the thermal rate constant of the H2 + Cl → H + HCl reaction

Abstract

Accurate quantum calculations investigating the thermal rate constant of the H₂ + Cl → H + HCl on a new ab initio potential energy surface including spin–orbit coupling are presented. A detailed comparison with previous results based on a non-relativistic potential energy surface is given. The present calculations confirm that spin orbit effects on the thermal rate constant of the title reaction can be described as a shift of the asymptotic potential of the reactants.