C_2(a^3Π_u)+NO的反应机理研究

Ab initio Investigation of the C_2(a ~3Π_u)+NO Reaction

在G2 (CC ,MP2 )理论水平上研究了C2 (a3 Πu)自由基与NO分子的反应 .计算了反应体系最低二重态势能面上各驻点的构型参数、振动频率和能量 ,揭示了此反应存在两种反应机理 :由NO中的O原子进攻C2 自由基形成CCON中间体的CCON机理和NO中的N进攻C2 自由基形成CCNO中间体的CCNO机理 ,分析了对应与这两种反应机理的五个可能的反应通道 ,得出了由NO中的N原子进攻3 C2 自由基 ,生成中间体CCNO自由基 ,最终得到产物CN +CO的通道是最有利的通道 .

The reaction mechanism of C 2(a 3Π u)+NO is investigated at the level of G2(CC,MP2). The equilibrium geometries, harmonic frequencies and energy of various stationary points on the potential energy surfaces have been calculated in the lowest doublet states. It is found that there are two reaction mechanisms: one is CCON mechanism that begins from O atom of NO attacks C 2 and the intermediate is CCON; the other is called CCNO mechanism for its intermediate is CCNO formed by N atom of NO attacks C 2. In the same time, the five possible ground product pathways corresponding to these two mechanisms for this reaction are analysed and concluded that the pathway that O atom of NO attacks C 2 to produce the major products CN+CO via CCNO mechanism is the most favorable pathway.