Energy Dependence of State-to-State Reaction Probabilities for H₂ + OH → H + H₂O in Six Dimensions

Abstract

We report benchmark time-dependent quantum calculation of state-to-state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz−Elgersma potential energy surface (PES). The time-dependent wave function is propagated using the diatom−diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by using the correlation function method. All results reported here are for reaction resulting from the ground state of H2 + OH to various product states of H + H2O for total angular momentum J = 0. The present calculation shows that although the total reaction probability is a smooth function of energy, the final state-specific reaction probabilities show oscillatory structures as a function of collision energy for the title reaction.