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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
Author NameAffiliationE-mail
Yang Yong* Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Science, Hefei 230031 yongyang@aiofm.ac.cn 
Zhang Weijun Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Science, Hefei 230031  
Pei Shixing Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Science, Hefei 230031  
Shao Jie Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Science, Hefei 230031  
Huang Wei Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Science, Hefei 230031  
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
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
分类号: