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/content/aip/journal/jcp/135/14/10.1063/1.3653787
2011-10-14
2016-12-05

Abstract

A full dimensional state-to-state quantum dynamics study is carried out for the prototypical complex-formation OH + CO → H + CO2reaction 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 H2 + 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 momentumJ = 0.

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