节点文献
ClONO2与Cl(2P3/2)的反应机理
Reaction Mechanism Between ClONO2 and Cl(2P3/2)
【摘要】 在密度泛函理论 B3 LYP/6-3 1 G* 水平上 ,研究了 Cl ONO2 +Cl(2 P3/2 ) Cl2 +NO3和 Cl ONO2 +Cl(2 P3/2 ) Cl O+Cl ONO(cis)及 Cl ONO2 +Cl(2 P3/2 ) Cl OCl+NO2 的反应机理 .计算得到各可能反应途径的过渡态 ,并经过内禀反应坐标 (IRC)分析加以证实 .反应 Cl ONO2 +Cl(2 P3/2 ) Cl2 +NO3反应活化能垒最低 ,为 4.5 k J/mol,是反应主通道
【Abstract】 The reaction mechanism of reaction ClONO 2+Cl( 2P 3/2) Cl 2+NO 3(a) and the reaction ClONO 2+Cl( 2P 3/2)ClO+ClONO(cis)(b) and the reaction ClONO 2+Cl( 2P 3/2)ClOCl+NO 2 has been studied with Gaussian 98, B3LYP/6-31G * method. The transition states of various possible reaction pathways are obtained and are verified by internal reaction coordinate (IRC) analysis. The results show that the activation energy of reactions (a), (b) and (c) are 4.5, 57.6 and 37.3 kJ·mol -1, respectively. In comparison with the reactions (b) and (c) , reaction (a) is the main reaction because of this activation energy.
【Key words】 ClONO 2； Density functional theory； Reaction mechanism； Transition state；
- 【文献出处】 高等学校化学学报 ,Chemical Research In Chinese Universities , 编辑部邮箱 ,2002年10期
- 【分类号】O643.1
- 【被引频次】1
- 【下载频次】60