| Full text | |
| Author(s): |
Total Authors: 4
|
| Affiliation: | [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
Total Affiliations: 3
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| Document type: | Journal article |
| Source: | Journal of Chemical Physics; v. 132, n. 4 JAN 28 2010. |
| Web of Science Citations: | 8 |
| Abstract | |
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) | |
| FAPESP's process: | 09/50090-0 - Juan de Dios Garrido Arrate | Instituto Tecnológico de Pachuca - Mexico |
| Grantee: | Sylvio Roberto Accioly Canuto |
| Support Opportunities: | Research Grants - Visiting Researcher Grant - International |