Coriolis-coupled quantum dynamics for 0(1D)+H2→OH+H

The O(D-1) + H-2 --> 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 internal energy distributions.