State-to-state time-dependent quantum calculation for reaction H2+OH→H+H2O in six dimensions

Abstract

We report benchmark quantum mechanical results of state-to-state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz–Elgersma potential energy surface. The time-dependent wave packet is propagated using the diatom–diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by asymptotic flux calculation. All results reported here are for the reaction resulting from the ground state of H2+OH to various product states of H+H2O for total angular momentum.