State-to-state reaction probabilities from the time-independent wavepacket reactant-product decoupling equations: Application to the three-dimensional H+H-2 reaction (for J=0)

The reactant-product decoupling (RPD) equations are a rigorous formulation of quantum reactive scattering recently introduced by Peng and Zhang. Solving the RPD equations yields state-to-state reaction probabilities from a set of decoupled wavepacket propagations, each of which is confined to an arrangement of the reaction. Previously, we derived the time-independent wavepacket version of the RPD equations, and developed an efficient Chebyshev-based propagator for solving them. In this Letter we apply our method to 3D reactive scattering, presenting state-to-state reaction probabilities for the H + H-2 reaction (for J = 0). (C) 1997 Elsevier Science B.V.