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 + CO(2) 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 ↔ H(2)O + H and its isotope analogies. The product CO(2) vibrational and rotational state distributions, and product energy partitioning information are presented for ground initial rovibrational state with the total angular momentum J = 0.
State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical & Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
Shu
S
Liu
Xin
X
Xu
Dong H
DH
Zhang