Quantum state-to-state reaction probabilities for the H+H2O→H2+OH reaction in six dimensions

A time-dependent wave packet method has been employed to calculate the state-to-state reaction probability for the H+H2O(0,0,0)→H2(v1,j1)+OH(v2,j2) reaction for J=0 and initial nonrotating H2O on the modified Schatz–Elgersman potential energy surface in full six dimensions (6D). Starting from a wave packet for an atom–triatom asymptotic state in atom–triatom Jacobi coordinates, we transfer the wave packet to diatom–diatom Jacobi coordinates after the wave packet moves into the interaction region. Propagation is then carried out in the diatom–diatom Jacobi coordinates until the reaction flux measured in the diatom–diatom asymptotic region is converged.