A quasiclassical trajectory study of the OH plus SO reaction: The role of rotational energy

Autor(es)

Ballester, M. Y. ^[1] ; Orozco-Gonzalez, Y. ^[2] ; Garrido, J. D. ^{[2, 3]} ; Dos Santos, H. F. ^[1]

Afiliação do(s) autor(es)

^[1] UFJF, Nucleo Estudos Quim Computac, Dept Quim, BR-36036330 Juiz De Fora, MG - Brazil

^[2] Univ Sao Paulo, Inst Fis, BR-05314970 Sao Paulo - Brazil

^[3] Univ Politecn Metropolitana Hidalgo, Hidalgo 42040 - Mexico

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 132, n. 4 JAN 28 2010.
• Citações Web of Science: 8

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. (AU)

• Processo FAPESP: 09/50090-0 - Juan de Dios Garrido Arrate | Instituto Tecnológico de Pachuca - México
• Beneficiário: Sylvio Roberto Accioly Canuto
• Modalidade de apoio: Auxílio à Pesquisa - Pesquisador Visitante - Internacional