Quantum Solution of Collinear Reactive Systems: H+Cl2→HCl+Cl

Abstract

Reaction‐path coordinates are used in the quantum‐mechanical calculation of reactive and nonreactive scattering probabilities for a collinear collision of an atom and a diatomic molecule. The parameters of the potential‐energy surface were varied to demonstrate the influence of various features on the probabilities of reaction and the distribution of vibrational energy in the reaction H+Cl₂→HCl+Cl. In addition to the features known previously, the sharpness of the curvature of the reaction path was identified as having a major influence on the vibrational energy of the products. All six open vibrational channels of the products were considered. The advantages and disadvantages of this method of numerical solution of the problem are discussed.