期刊
CHEMICAL PHYSICS LETTERS
卷 417, 期 1-3, 页码 43-47出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2005.09.121
关键词
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An adiabatic quantum dynamical model is introduced to solve a paradox with respect to the role of the CO vibration ill the OH + CO(v) -> H + CO2 reaction. The previous agreement of five-dimensional diabatic with six-dimensional results for CO(v = 0), which erroneously Suggested that the CO bond acts as a spectator, is due to a compensation of effects. For CO(v = 1), the reduced dimensionality adiabatic model approximates better the full-dimensional results. Whether AB acts as a spectator in a reaction with X cannot be decided on the basis of a diabatic calculation for AB(v = 0) + X only. (c) 2005 Elsevier B.V.. All rights reserved.
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