A quasiclassical trajectory study of the OH+SO reaction: The role of rotational energy.
نویسندگان
چکیده
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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عنوان ژورنال:
- The Journal of chemical physics
دوره 132 4 شماره
صفحات -
تاریخ انتشار 2010