A 6 DIMENSIONAL QUANTUM STUDY FOR ATOM TRIATOM REACTIONS - THE H-]H-2+OH REACTION(H2O)

A time-dependent wave packet method has been developed to study atom-t riatom ABC+D-->AB+CD reactions in full six dimensions (6D). The approa ch employs a body-fixed coupled angular momentum basis for three angul ar coordinates, and three 1D bases for three radial coordinates. It pe rmits the calculation of diatom AB vibrational state resolved total re action probability for an initial rovibrational state of the triatom A BC. The approach is applied to study the H+H2O-->H-2+OH reaction on th e modified Schatz-Elgersman potential energy surface. Initial state-se lected total reaction probabilities are presented for initial ground a nd several vibrationally excited states of H2O for total angular momen tum J=0, along with the final OH vibrational state distributions. We a lso report the cross sections for reaction from the initial ground vib rational and the first bending excited states of H2O. Comparisons are made between our results and those from other theoretical calculations and experiments. (C) 1996 American Institute of Physics.