ADIABATICITY OF THE NONREACTIVE BOND IN ATOM TRIATOM REACTIONS - A QUANTUM-MECHANICAL STUDY OF THE H+H2O-]OH+H-2 SYSTEM

This work is a quantum mechanical study of the four-atom process H + H2O --> H-2 + OH and its isotopic analogs. State-to-state reactive probabilities were calculated for the collinear configuration. The adiabaticity behavior with regard to the nonreactive bond, as established by Sinha et al. (J. Chem. Phys. 1991, 94, 4298), was confirmed for the H + HOD system but not for the H + H2O one. Enhancement of the reaction process due to vibrational excitation as was established by Sinha et al. and Bronikowski et al. (J. Chem. Phys. 1991, 95, 8645) was fully confirmed for the H + HOD system and for the H + H2O system. The calculations were carried out employing negative imaginary potentials to form absorbing boundary conditions.