Departamento de Química, Núcleo de Estudos em Química Computacional, Universidade Federal de Juiz de Fora-UFJF, Juiz de Fora, MG 36036-330, Brazil.
J Chem Phys. 2010 Jan 28;132(4):044310. doi: 10.1063/1.3303202.
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.
本文采用全维拟经典轨线方法研究了 OH+SO 反应，旨在探讨反应物转动能在反应活性中的作用。研究了单个和两个反应物转动激发的不同能量组合。采用被动方法对经典计算中的零点能泄漏进行了修正。计算了每种组合的反应截面，并将其拟合为捕获模型，结合一个考虑重交叉效应的因子。任何一个反应物的转动能增加都会导致反应性降低。这一事实为实验中速率常数随温度的依赖性提供了理论支持。
