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Theoretical Study on the Reaction Mechanism of CH3CH2+N(4S)
Yang Yong*, Zhang Weijun, Pei Shixing, Shao Jie, Huang Wei, Gao Xiaoming
Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Science, Hefei 230031
Abstract:
The reaction for CH3CH2+N(4S) was studied by ab initio method. The geometries of the reactants, intermediates, transition states and products were optimized at MP2/6-311+G(d,p) level. The corresponding vibration frequencies were calculated at the same level. The single point calculations for all the stationary points were carried out at the QCISD(T)/ 6-311+G(d,p) level using the MP2/6-311+G(d,p) optimized geometries. The results of the theoretical study indicate that the major products are the CH2CH2+3NH and H2CN+CH3, and the minor products are the CH3CHN+H in the reaction. The majority of the products CH2CH2+3NH are formed via a direct hydrogen abstraction channel. The products H2CN+CH3 are produced via an addition/dissociation channel. The products CH3CHN+H are produced via an addition/dissociation channel.
Key words:  N(4S), CH3CH2 radical, ab initio, Reaction mechanism, Transition states
FundProject:
CH3CH2+N(4S)反应机理的理论研究
杨颙*, 张为俊, 裴世鑫, 邵杰, 黄伟, 高晓明
中国科学院安徽光学精密机械研究所,合肥,230031
摘要:
利用ab initio方法对CH3CH2+N(4S)反应进行了理论研究,在MP2/6-311+G(d,p)水平上优化得到了反应途径上的反应物、中间体、过渡态和产物的几何构型和谐振频率,并在QCISD(T)/ 6-311+G(d,p)水平上进行单点能计算.计算结果表明, CH2CH2+3NH和H2CN+CH3是此反应主要产物,CH3CHN+H是此反应次要产物.产物CH2CH2+3NH主要来自直接氢抽提反应通道, H2CN+CH3来自加成-解离反应通道, CH3CHN+H来自加成-解离反应通道.
关键词:  基态氮原子  乙基自由基  从头计算法  反应机理  过渡态
DOI:10.1088/1674-0068/18/5/759-764
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