STATE-TO-STATE REACTION PROBABILITIES FROM THE TIME-INDEPENDENT WAVEPACKET REACTANT-PRODUCT DECOUPLING EQUATIONS - APPLICATION TO THE 3-DIMENSIONAL H-2 REACTION (FOR J=0)(H)

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