论文部分内容阅读
用密度泛函理论 (DFT)B3LYP方法 ,在 6- 311G 基组下 ,计算研究了反应Cl+HBr→HCl+Br和Cl+HBr→BrCl+H的机理 ,求得的各过渡态均通过振动分析加以确认。运用求得的反应活化能 ,以及不同温度下过渡态和反应络合物的配分函数 ,借助绝对反应速率理论求得 50 150 0K的反应速率常数。
The mechanism of reaction of Cl + HBr → HCl + Br and Cl + HBr → BrCl + H has been studied by density functional theory (DFT) B3LYP method under the 6-31 1G basis set. The transition states obtained through vibration Analysis to confirm. The reaction rate constant of 50 150 0 K was obtained by the absolute reaction rate theory using the calculated reaction activation energy and the partition function of transition state and reaction complex at different temperatures.