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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
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
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+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
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