Coriolis-Coupled Quantum Dynamics for O(1D) + H2 → OH + H

Abstract

The O(1D) + H2 → OH + H reaction has been studied with a time-dependent wave packet method for total angular momenta J = 1, 2, 5, 10, 15, 20, and 30. Total reaction probabilities from calculations in which the Coriolis coupling terms (CC) in the Hamiltonian are included are compared with those from calculations in which the Helicity−Conserving (HC) approximation is employed. The calculations were performed combining a real wave packet method with the Coriolis-coupled method on parallel computers. At low values of J, the CC reaction probabilities are somewhat smaller than the HC results; the agreement between the two methods improves, however, as J increases. For this reaction, the HC approximation should yield accurate estimates of the reaction cross section and rate constants. However, because reactive collisions involve a high degree of Coriolis mixing, it is very likely that inclusion of these terms will affect calculation of less averaged quantities such as the differential cross section or OH interna...