A quasiclassical trajectory study of the OH plus SO reaction: The role of rotational energy
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
18/04/2012
18/04/2012
2010
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| Resumo |
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. FAPEMIG[CEX 00265/08] FAPEMIG[00498/08] FAPESP[2009/50090-0] CNPq |
| Identificador |
JOURNAL OF CHEMICAL PHYSICS, v.132, n.4, 2010 0021-9606 http://producao.usp.br/handle/BDPI/16356 10.1063/1.3303202 |
| Idioma(s) |
eng |
| Publicador |
AMER INST PHYSICS |
| Relação |
Journal of Chemical Physics |
| Direitos |
openAccess Copyright AMER INST PHYSICS |
| Palavras-Chave | #free radical reactions #molecule-molecule reactions #oxygen compounds #reaction kinetics #rotational states #sulphur compounds #DEGENERATE ELECTRONIC STATES #CROSS-SECTIONS #RATE CONSTANTS #DYNAMICS #CHEMISTRY #OXIDATION #RADICALS #SURFACES #OXYGEN #SO2 #Physics, Atomic, Molecular & Chemical |
| Tipo |
article original article publishedVersion |
