Application of the time-independent wave packet reactant-product decoupling method to the (J=0) Li+HF reaction

The time-independent wave packet reactant-product decoupling (TIW-RPD) meth od is a new method for calculating state-to-state reaction probabilities, w hich we recently developed by extending the original reactant-product decou pling method of Peng and Zhang (Peng, T.; Zharg, J. Z. H. J. Chem. Phys. 19 96, 105, 6072; Zhu, W.; Peng, T.; Zhang, J. Z. H. J. Chem. Phys. 1997, 106, 1742). In the TIW-RPD method, the nuclear dynamics Schroedinger equation i s partitioned into a set of completely decoupled equations, each of which d escribes the nuclear dynamics in either the reactant channel, one of the pr oduct channels, or the strong-interaction region. In this paper we apply th e TIW-RPD method to the (three-dimensional) Li + HF --> LiF + H (J = 0) rea ction. We also describe an improvement to the reactant channel part of the method. The state-to-state reaction probabilities for Li + HF converge very well with respect to the size of the strong-interaction region, demonstrat ing that the TIW-RPD method is robust enough to be applied to a wide range of chemical reactions, including those in which the dynamics are influenced by a long-range potential energy surface.