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 + H2 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.
|Original language||English (US)|
|Number of pages||4|
|Journal||Journal of the Chemical Society - Faraday Transactions|
|State||Published - Mar 7 1997|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry