COS与O(~3P)反应的理论研究

Theoretical study on reaction between COS and O(~3P)

摘要: 用量子化学密度泛函理论 (DFT)和G3B3方法,对COS与O(3P)的反应进行了理论研究.在UB3LYP/6 31G*, UB3LYP/6 311++G**和G3B3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SO.

Abstract: The reaction between COS and O(3P) had been studied by means of the density functional theory (DFT) and G3B3 methods. The geometries for the transition states,intermediates, reactants and the products had been completely optimized at B3LYP/6-31G~*, B3LYP/6-311~(++)G~(**) and G3B3 computational levels.The transition states and reaction mechanism had been confirmed by the vibrational analysis and the internals reaction coordinate (IRC) calculations.The results obtained indicate that the main products of COS r...