ClO与ClO自由基反应机理及电子密度拓扑分析

Reaction Mechanisms and Topological Studies of Electron Density on the Reactio n of ClO and ClO Radical

利用密度泛函理论对ClO与ClO自由基反应机理进行了深入理论探讨,在B3LYP/6-311++G(3df)水平上对该反应体系的反应物、中间体、过渡态及产物进行了几何构型优化,对反应通道进行了IRC(内禀反应坐标)路径解析,计算了沿各反应通道的能垒和离解能,并进行了零点能校正.从量子拓扑学的角度,对反应通道IRC途径上一些重要点进行了电子密度拓扑分析,讨论了反应过程中化学键的断裂、生成以及键的变化规律,找到了反应途径的能量过渡态和结构过渡态.

On the basis of density functional theory,the reaction paths for ClO and ClO have been studied.The reactants,intermediates,transition states,and prod ucts have been optimized at the B3LYP/6-311++(3df) level.IRC(instrinsic react ion coordinate) calculations have also been processed.The energies with zero poi nt energy correction have been calculated,the characters of the major critical p oints have been discussed by topological ana- lysis of the electronic density,and the chemical bonds have been discussed.The energy transition states(ETS) and structure transition states(STS) have been fo und.