【摘要】 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。更多还原

【Abstract】 The mechanism of the reactions Cl +HBr→HCl+Br and Cl+HBr→BrCl+H were investigated by density functional theory (DFT) at B3LYP/6-311G** level. All the transition states of reactions are validated by vibrational analysis. The rate constants of reaction from 50 to 1500K ware obtained by means of absolutely reaction rate theory using the acquired reaction activate energies and the partition functions of transition state and reactant complex in different temperatures.更多还原