Reactant-product decoupling method for state-to-state reactive scattering: A case study for 3D H+H2 exchange reaction (J=0)

摘要: In this paper, we present theoretical and computational details of implementing the recently developed reactant-product decoupling (RPD) method (J. Chem. Phys. 105, 6072 (1996)) for state-to-state quantum reactive scattering calculations prototypical H + H2 reaction in three dimensions. The main purpose paper is to explore important features RPD scheme use as a general efficient approach study dynamics polyatomic reactions by using 3D an example. Specific techniques numerical are explicitly provided application time-dependent (TD) implementation. Using method, calculated probabilities excellent agreement with those from time-independent variational calculations, cost significantly lower than other existing TD methods ca...