Reactant-product decoupling approach to state-to-state reactive scattering H+DH

Abstract A state-to-state quantum reactive scattering calculation of the prototypical H + DH reaction in three dimensions was studied using the reactant–product decoupling (RPD) method. This reaction or its reverse reaction had been widely studied with the implementation of different kinds of methods before [J.Z.H. Zhang, W.H. Miller, J. Chem. Phys. 91 (1989) 1528; D.S. Zhang, Q.G. Zhang, Y.C. Zhang, Chin. J. Atom. Mol. Phys. 13 (1996) 93; D.M. Charutz, I. Last, M. Baer, J. Chem. Phys. 106 (1997) 7654]. The main purpose of this paper is to explore further applicability of the RPD method for use as a general and efficient computational approach to study state-to-state quantum dynamics for polyatomic reactions. In this RPD method, the full time-dependent wave function is split into the reactant component and all product components. The calculation in different arrangements can be carried out using different components of the full wave function and the corresponding Jacobi coordinates, so a substantial amount of computational effort is saved. The state-to-state results for H + DH on the LSTH potential energy surface for J=0 are given.