Communication: state-to-state quantum dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0).
作者： Shu Liu , Xin Xu , Dong H. Zhang
DOI: 10.1063/1.3653787
关键词:
摘要: A full dimensional state-to-state quantum dynamics study is carried out for the prototypical complex-formation OH + CO → H CO2 reaction in ground rovibrational initial state on Lakin-Troya-Schatz-Harding potential energy surface by using reactant-product decoupling method. With three heavy atoms and deep wells path, represents a huge challenge accurate study. This calculation first such four-atom other than H2 ↔ H2O its isotope analogies. The product vibrational rotational distributions, partitioning information are presented with total angular momentum J = 0.
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