Application of reactant–product decoupling method for state-to-state calculation of D+H2 reaction for J=0 and 1

Abstract

The reactant–product decoupling (RPD) method (T. Peng and J. Z. H. Zhang, J. Chem. Phys., 1996, 105, 6072) provides a general and efficient approach to state-to-state quantum reactive scattering calculation for polyatomic reactions. The efficiency of the RPD method for reactive scattering is significantly enhanced by using a collocation-quadrature scheme to facilitate the coordinate transformation of the source term. This paper reports an application of the RPD method to the three-dimensional D+H ₂ reaction for total angular momentum J=0 and 1. The state-to-state reaction probabilities from the present calculation are in excellent agreement with a previous time-independent variational calculation. The present result provides strong support for future application of the RPD method to more complex reaction systems.