FLUX ANALYSIS FOR CALCULATING REACTION PROBABILITIES WITH REAL WAVE-PACKETS

A recent approach to obtain scattering probabilities involves propagat ing the real part of a wave packet and analysis in the asymptotic prod uct channel. We show that real wave packet propagation can also be use d with analysis methods based on flux through a surface. We also show the relation between asymptotic product analysis and flux-based method s. Flux analysis with real wave packets is illustrated with an applica tion to D + H-2 --> DH + H in three dimensions. (C) 1998 Published by Elsevier Science B.V. All rights reserved.