Open AccessCommunication: State-to-state quantum dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0)
Author(s) -
Shu Liu,
Xin Xu,
Dong H. Zhang
Publication year - 2011
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3653787
Subject(s) - rotational–vibrational spectroscopy , potential energy surface , reaction dynamics , chemistry , ground state , atomic physics , total angular momentum quantum number , quantum dynamics , decoupling (probability) , angular momentum , state (computer science) , product (mathematics) , quantum , excited state , physics , quantum mechanics , molecule , mathematics , organic chemistry , geometry , algorithm , control engineering , engineering
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
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