Аннотация:The time-independent wave packet reactant−product decoupling (TIW−RPD) method is a new method for calculating state-to-state reaction probabilities, which we recently developed by extending the original reactant−product decoupling method of Peng and Zhang (Peng, T.; Zharg, J. Z. H. J. Chem. Phys. 1996, 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 is partitioned into a set of completely decoupled equations, each of which describes the nuclear dynamics in either the reactant channel, one of the product channels, or the strong-interaction region. In this paper we apply the TIW−RPD method to the (three-dimensional) Li + HF → LiF + H (J = 0) reaction. 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, demonstrating 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.
