Time-dependent wave packet calculation for state-to-state reaction of Cl+H[sub 2] using the reactant-product decoupling approach.

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+H[sub 2]→HCl+H on the G3 potential energy surface. In the RPD approach, the wave function is split into two components: the reactant ψ[sub R], which comprises the reagent and interaction regions, and the product ψ[sub P], which comprises the product region. The propagation of the reactant component ψ[sub R] is separated (decoupled) from that of the product component ψ[sub P] through the use of absorbing potential. The propagation ψ[sub P] 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 H[sub 2] 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. © 2001 American Institute of Physics. [ABSTRACT FROM AUTHOR]