Coriolis-coupled quantum dynamics for 0(D-1)+H-2 -> 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 co upling terms (CC) in the Hamiltonian are included are compared with those f rom calculations in which the Helicity-Conserving (HC) approximation is emp loyed. 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; th e 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 collis ions involve a high degree of Coriolis mixing, it is very likely that inclu sion of these terms will affect calculation of less averaged quantities suc h as the differential cross section or OH internal energy distributions.