Journal
CHEMICAL PHYSICS
Volume 332, Issue 2-3, Pages 162-175Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2006.11.010
Keywords
molecular dynamics; kinetics; isotopic effects; potential energy surfaces; quasiclassical trajectories
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Extensive quasiclassical trajectory calculations of the rate coefficients, cross sections and product distributions of the OH + CO reaction have been carried out. From the detailed comparison of the values obtained on the most popular potential energy surfaces proposed in the literature an evaluation of the suitability of these surfaces for modeling the reactive process is made. (c) 2006 Elsevier B.V. All rights reserved.
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