Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H

Abstract

The potential energy surfaces (PES) for the reactions of the hydroxyl group with the hydrogen molecule and the competing exchange processes were analyzed. The ground state PES was constructed from a hybrid of a number of ab initio estimates of the electronic energy. It was found that the reaction dynamics for the collisions of OH and H2 do not take place on the single adiabatic ground state surface due to the presence of another low lying state in the entrance channel.