期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3303202
关键词
free radical reactions; molecule-molecule reactions; oxygen compounds; reaction kinetics; rotational states; sulphur compounds
资金
- FAPEMIG [CEX 00265/08, 00498/08]
- FAPESP [2009/50090-0]
- CNPq
A full dimensional quasiclassical trajectory study of the OH+SO reaction is presented with the aim of investigating the role of the reactants rotational energy in the reactivity. Different energetic combinations with one and both reactants rotationally excited are studied. A passive method is used to correct zero-point-energy leakage in the classical calculations. The reactive cross sections, for each combination, are calculated and fitted to a capturelike model combined with a factor accounting for recrossing effects. Reactivity decreases as rotational energy is increased in any of both reactants. This fact provides a theoretical support for the experimental dependence of the rate constant on temperature.
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