title: A quasiclassical trajectory study of the OH+SO reaction: The role of rotational energy.
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.
authors.affiliation: 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
authors.forename: M Y
authors.initials: MY
authors.lastname: Ballester
authors.forename: Y
authors.initials: Y
authors.lastname: Orozco-Gonzalez
authors.forename: J D
authors.initials: JD
authors.lastname: Garrido
authors.forename: H F
authors.initials: HF
authors.lastname: Dos Santos