OH自由基与CS_2反应机理的理论研究

THEORETICAL Studies on the Mechanism of CS_2 and OH Radicals Reaction

用量子化学密度泛函理论(DFT)和G3方法, 对OH自由基与CS2 的反应进行了研究. 在 B3LYP/6 31G*,B3LYP/6 311++G (3df, 3pd)和G3计算水平上, 优化了反应势能面上各驻点的几何构型. 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: OH自由基与 CS2 反应的产物为COS和SH, 计算结果与实验结果一致.

By means of the density functional theory (DFT) and G3 methods, the reaction between OH and CS_2 had been studied. The geometries for the transition states and the products had been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G (3df, 3pd) and G3 computaional levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calculations. There, the results of this theoretical study indicate that the products of OH radicals reaction with CS_2 were COS and SH.