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Theoretical Study on the Reaction Mechanism of N(4S)+CH3X(X=Cl、Br)
Yang Yong*,Zhang Weijun,Pei Shixin,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 Shixin 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 of N(4S)+CH3X(X=Cl、Br) was studied by the ab initio method. The geometries of the reactants, transition states and products were optimized at the 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 MP2/6-311++G(3df,2p) and the QCISD(T)/6-311+G(d,p) levels using the MP2/6-311+G(d,p) optimized geometries. The energies of all the stationary points were calculated by the G2MP2 method. The results of this theoretical study indicate that the reaction has three reaction channels: H abstraction reaction channel a, Cl or Br abstraction reaction channel b and substitution reaction channel c. For the N(4S)+CH3Cl reaction, reaction channel a is the main reaction channel. Reaction channels b and c may have a slight contribution in the reaction. For the N(4S)+CH3Br reaction, reaction channel a is the main reaction channel. Reaction channels b and c may have some contribution in the reaction.
Key words:  N(4S), Halogenated methane, ab initio, Reaction mechanism, Transition states
FundProject:
N(4S)+CH3X(X=Cl、Br)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N(4S)+CH3X(X=Cl、Br)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、过渡态和产物的几何构型和谐振频率,在MP2/6-311++G(3df,2p)和QCISD(T)/6-311+G(d,p)水平上进行单点能计算,并用G2MP2方法计算了所有物种的能量.计算结果表明,反应存在三条反应通道: H抽提反应通道a、 Cl或Br抽提反应通道b和替代反应通道c.对于N(4S)+CH3Cl反应, a反应通道是主反应通道, b和c反应通
关键词:  N(4S)+CH3X(X=Cl、Br)反应机理的理论研究
DOI:10.1088/1674-0068/18/6/908-912
分类号: