CLASSICAL REACTION PROBABILITIES, CROSS-SECTIONS AND RATE CONSTANTS FOR THE O(D-1)-2-]OH+H REACTION(H)

Reaction probabilities, total reaction cross sections as a function of collision energy, and rate constants have been calculated using the q uasi-classical trajectory (QCT) method for the O(D-1) + H-2 reaction o n several ab initio potential energy surfaces (PES), including the rec ent one by Ho, Hollebeck, Rabitz, Harding and Schatz. Detailed QCT res ults on the Schinke and Lester PES are compared with recent time-depen dent wavepacket calculations on the same PES, showing good agreement. The QCT thermal rate constants calculated on the PES of Ho et al. ari- in better accord with the experimental determinations than those calcu lated on the Schinke-Lester PES. (C) 1997 Elsevier Science B.V.