Artículos de revistas
A quasiclassical trajectory study of the OH plus SO reaction: The role of rotational energy
Fecha
2010Registro en:
JOURNAL OF CHEMICAL PHYSICS, v.132, n.4, 2010
0021-9606
10.1063/1.3303202
Autor
BALLESTER, M. Y.
OROZCO-GONZALEZ, Yoelvis
GARRIDO, J. D.
SANTOS, H. F. Dos
Institución
Resumen
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.