A quasiclassical trajectory study of the OH+SO reaction: The role of rotational energy.
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.
Ballester
M Y
MY
Departamento de Química, Núcleo de Estudos em Química Computacional, Universidade Federal de Juiz de Fora-UFJF, Juiz de Fora, MG 36036-330, Brazil. maikel.ballester@gmail.com
Orozco-Gonzalez
Y
Y
Garrido
J D
JD
Dos Santos
H F
HF