ClO与ClO自由基反应机理及电子密度拓扑分析

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.

Reaction Mechanisms and Topological Studies of Electron Density on the Reaction of CIO and CIO Radical

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.