期刊
CHEMICAL PHYSICS LETTERS
卷 393, 期 1-3, 页码 236-244出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2004.06.036
关键词
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A new ab initio ground state potential energy surface (PES) for the OH + CO --> H + CO, reaction is presented. A modified Shepard interpolation method has been used to construct the PES, based on electronic structure calculations on a set of data points generated iteratively. Quasiclassical trajectory calculations yield cross-sections for the OH + CO reaction that are much smaller than found experimentally, but the energy dependence of the cross-sections for the reverse H + CO(2) reaction is in qualitative agreement with experiment, thanks to the incorporation of a trans-H . OCO barrier in the PES. (C) 2004 Elsevier B.V. All rights reserved.
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