Time-dependent wave packet calculation for state-to-state reaction of Cl+H2 using the reactant-product decoupling approach

Abstract

We present in this paper the application of the reactant-product decoupling (RPD) method [T. Peng and J. Z. H. Zhang, J. Chem. Phys. 105, 6072 (1996)] in a time-dependent wave packet calculation of the state-to-state reaction of Cl+H2→HCl+H on the G3 potential energy surface. In the RPD approach, the wave function is split into two components: the reactant ψR, which comprises the reagent and interaction regions, and the product ψP, which comprises the product region. The propagation of the reactant component ψR is separated (decoupled) from that of the product component ψP through the use of absorbing potential. The propagation ψP is entirely in the product space using the product Jacobi coordinates by using a coordinate transformation on the absorbed piece of wave function. The reaction probabilities from the ground state of H2 to specific rovibrational states of the product ClH are presented in detail. All calculations are done for total angular momentum J=0 on the G3 potential energy surface.