Quantum scattering and quasi-classical trajectory calculations for the H2+OH⇌H2O+H reaction on a new potential surface

Abstract

Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the

OH+H₂⇌H₂O+H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH+H₂ reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH+D₂→HOD+D reaction and the photodetachment spectrum for H₃O⁻ also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.