Journal of Chemical Physics, Vol.100, No.2, 1085-1093, 1994
The Coupled 3-Dimensional Wave-Packet Approach to Reactive Scattering
A recently developed scheme for time-dependent reactive scattering calculations using three-dimensional wave packets is applied to the D + H-2 system. The present method is an extension of a previously published semiclassical formulation of the scattering problem and is based on the use of hyperspherical coordinates. The convergence requirements are investigated by detailed calculations for total angular momentum J equal to zero and the general applicability of the method is demonstrated by solving the J = 1 problem. The inclusion of the geometric phase is also discussed and its-effect on the reaction probability is demonstrated.