COS与OH自由基反应的理论研究

Theoretical Study on Reaction between COS and OH

用量子化学密度泛函理论(DFT)和G3方法,对COS与OH自由基的反应进行了理论研究.在UB3LYP/6-31G*,UB3LYP/6-311++G**和G3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CO和SOH.

By means of the density functional theory and G3 method, the reaction between COS and OH radical has been studied. The geometries for the transition states, intermediates, reactants and the products have been completely optimized at B3LYP/6-31G ^＊ , B3 LYP/6-311^ ＋ ＋G ^＊ ＊ and G3 computational levels. All the transition states have been verified by the vibrational analyses and the internals reaction coordinate calculations. Therefore, the results of this theoretical study indicate that the products of the reaction are CO and SOH.