QUANTUM STATE-TO-STATE REACTION PROBABILITIES FOR THE H+H2O-]H-2+OH REACTION IN SIX DIMENSIONS

摘要

A time-dependent wave packet method has been employed to calculate the state-to-state reaction probability for the H+H2O(0,0,0)-->H-2(v(1),j(1))+OH(v(2),j(2)) reaction for J=0 and initial nonrotating H2O on the modified Schatz-Elgersman potential energy surface in full six dimensions (6D). Starting from a wave packet for an atom-triatom asymptotic state in atom-triatom Jacobi coordinates, we transfer the wave packet to diatom-diatom Jacobi coordinates after the wave packet moves into the interaction region. Propagation is then carried out in the diatom-diatom Jacobi coordinates until the reaction flux measured in the diatom-diatom asymptotic region is converged. (C) 1996 American Institute of Physics. [References: 24]