Communication: State-to-state quantum dynamics study of the OH+CO → H+CO2 reaction in full dimensions (J=0)

A full dimensional state-to-state quantum dynamics study is carried out for the prototypical complex-formation OH + CO -> H + CO2 reaction in the ground rovibrational initial state on the Lakin-Troya-Schatz-Harding potential energy surface by using the reactant-product decoupling method. With three heavy atoms and deep wells on the reaction path, the reaction represents a huge challenge for accurate quantum dynamics study. This state-to-state calculation is the first such a study on a four-atom reaction other than the H-2 + OH <-> H2O + H and its isotope analogies. The product CO2 vibrational and rotational state distributions, and product energy partitioning information are presented for ground initial rovibrational state with the total angular momentum J = 0. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3653787]