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Ab initio Investigation of the C2(a 3Πu)+NO Reaction
Zhang Zhaoxia, Xu Gang, Pei Linsen, Chen Congxiang, Chen Yang*
Laboratory of Bond Selective Chemistry,Department of Chemical Physics University of Science and Technology of China,Hefei 230026
Abstract:
The reaction mechanism of C2(a 3Πu)+ 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 C2 and the intermediate is CCON;the other is called CCNO mechanism for its intermediate is CCNO formed by N atom of NO attacks C2 . 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 C2 to produce the major products CN+CO via CCNO mechanism is the most favorable pathway.
Key words:  C2 radical,G2(CC,MP2),Reaction mechanism
FundProject:
C2(a 3Πu)+NO 的反应机理研究
张朝霞, 徐刚, 裴林森, 陈从香, 陈旸*
中国科学院选键化学重点实验室,中国科学技术大学化学物理系,合肥 230026
摘要:
在G2(CC,MP2)理论水平上研究了C2(a 3Πu)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3C2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.
关键词:  C2自由基  G2(CC,MP2)  反应机理
DOI:10.1088/1674-0068/17/3/326-332
分类号: