COS与O_2反应机理的理论研究

Theoretical Studies on the Mechanism of COS and O_2 Radicals Reaction

用量子化学密度泛函理论(DFT)方法,对COS与O2的反应进行了理论研究,在UB3LYP/6-31G*,UB3LYP/6-311++G**计算水平上,优化了反应势能面上各驻点(反应物、产物、中间体和过渡态)的几何构型,在UB3LYP/6-31G*水平上通过内禀反应坐标(IRC)计算和振动分析,对过渡态进行了确认,并确定了反应机理。研究结果表明,反应主要产物为CO2和SO。

By means of the density functional theory (DFT) methods, the reaction between O2 and COS has been studied. The geometries for the transition states and the products have been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G **computaional levels. The transition states have been verified by the vibrational analysis and the internals reaction coordinate calculations. Therefore, the results of this theoretical study indicate that the products of O2 reaction with COS are CO2 and SO.