Quantum dynamics of vibrationally activated OH-CO reactant complexes.
A six-dimensional wave packet study of the unimolecular decay of vibrationally activated OH-CO reactant channel complexes is presented. The ab initio based Lakin-Troya-Schatz-Harding potential energy functions for the A' and A" states are employed. Good agreement with the experimental product distributions and lifetimes of Pond and Lester is found. We are able to confirm that complexes with two vibrational quanta of excitation in OH, vOH=2, and no vibrational excitation in CO, vCO=0, decay through two pathways. One pathway leads to products (vOH=1, vCO=0) with relatively high OH rotational energy and the other leads to products (vOH=1, vCO=1) with relatively low OH rotational energy. We also find that the lifetime of the A" state is less than the A' state and that there is a propensity for A" products.
He
Yong
Y
Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA.
Goldfield
Evelyn M
EM
Gray
Stephen K
SK