Journal of Chemical Physics, Vol.104, No.4, 1380-1386, 1996
Time-Dependent Reactive Scattering in Hyperspherical Coordinates - A Close-Coupled Wave-Packet Approach
We present a close coupled wave packet method to treat reactive collisions in hyperspherical coordinates. Within this approach, the information needed for the time-dependent propagation is the same as that required for a time-independent close coupling treatment. The method is tested on the simple collinear D+H-2 reaction. We compare the time-dependent technique with the more established time-independent close coupling treatment. Finally, we show that time-dependent properties are useful to gain insight into the detailed mechanism of the reaction.
Keywords:QUANTUM CALCULATIONS;CHEMICAL-REACTIONS;MODE SPECIFICITY;PROBABILITIES;H-2+CN-)H+HCN;DYNAMICS;SURFACE;HOD