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Theoretical Study on the Reaction Mechanism of CH3CH2+O(3P)
Yang Yong*,Zhang Weijun,Gao Xiaoming,Pei Shixin,Shao Jie,Huang Wei,Qu Jun
Author NameAffiliationE-mail
Yang Yong* Anhui Institute of Optics and Fine Mechanics, the Chinese Academy of Science, Hefei 230031 yongyang@aiofm.ac.cn 
Zhang Weijun Anhui Institute of Optics and Fine Mechanics, the Chinese Academy of Science, Hefei 230031  
Gao Xiaoming Anhui Institute of Optics and Fine Mechanics, the Chinese Academy of Science, Hefei 230031  
Pei Shixin Anhui Institute of Optics and Fine Mechanics, the Chinese Academy of Science, Hefei 230031  
Shao Jie Anhui Institute of Optics and Fine Mechanics, the Chinese Academy of Science, Hefei 230031  
Huang Wei Anhui Institute of Optics and Fine Mechanics, the Chinese Academy of Science, Hefei 230031  
Qu Jun Anhui Institute of Optics and Fine Mechanics, the Chinese Academy of Science, Hefei 230031  
Abstract:
The reaction for CH3CH2+O(3P) 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 CH2O+CH3, CH3CHO+H and CH2CH2+OH in the reaction. For the products CH2O+CH3 and CH3CHO+H, the major production channels are A1: (R)→IM1→TS3→(A) and B1: (R)→IM1→TS4→(B), respectively. The majority of the products CH2CH2+OH are formed via the direct abstraction channels C1 and C2: (R)→TS1(TS2)→(C). In addition, the results suggest that the barrier heights to form the CO reaction channels are very high, so the CO is not a major product in the reaction.
Key words:  O(3P), CH3CH2 radical, ab initio, Reaction mechanism, Transition state
FundProject:
CH3CH2+O(3P)反应机理的理论研究
杨颙*,张为俊,高晓明,裴世鑫,邵杰,黄伟,屈军
摘要:
利用ab initio方法对CH3CH2+O(3P)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:CH2O+CH3、CH3CHO+H和CH2CH2+OH是主要反应产物,其中CH2O+CH3主要来自反应通道A1:(R)→IM1→TS3→(A),CH3CHO+H主要来自反应通道B1:(R)→IM1→TS4→(B),CH2CH2+OH主要来自直接
关键词:  基态氧原子  乙基自由基  从头计算法  反应机理  过渡态
DOI:10.1088/1674-0068/18/4/515-521
分类号: