CS自由基与O2反应机理的理论研究

用量子化学密度泛函理论(DFT)和G3方法，对CS自由基与O2的反应进行了研究．在UB3LYP／6—31G^*．UB3LYP／6-31 G^**和G3计算水平上，优化了反应势能面上各驻点的几何构型，在G3水平上计算了它们的能量，并对它们进行了内禀反应坐标(IRC)计算和振动分析，以确定中间体和过渡态的真实性．研究结果表明：CS自由基与O2反应有3条通道，其中1条反应活化能很小，反应极易发生．计算结果与实验结果相一致．

Theoretical Studies on the Mechanism of CS Radicals and O2 Reaction

By means of the density functional theory (DFT) and G3 methods, the reaction between CS radicals and O_2 had been studied. The geometries for the transition states, intermediates, reactants and the products had been completely optimized at UB3LYP/6-31G~*, UB3LYP/6-311++G~(**) and G3 computational levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calculations. The results show that there are three different parameters for the reaction of CS radicals with O_2. One of them has very low activation energy, so it happens easily.