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Ab initio Study of the Potential Energy Surface and Product Branching Ratios for Reaction of O(1D) with C2H5Cl
Chong-fu Song *1, Zhi-mei Tian1, Quan-xin Li2, Tian-jing He2
1.Department of Chemistry, Fuyang Teacher's College, Fuyang 236041, China;2.Department of Chemical Physics, University of Science and Technology of China, Hefei 230026,China
Abstract:
The potential energy surface of O(1D)+C2H5Cl reaction was studied using QCISD(T)/6-311++G(d,p)//MP2/6-31G(d,p) method. The calculations reveal an insertion-elimination mechanism. The insertion reaction of O(1D) and C2H5Cl produces two energy-rich intermediates, IM1 and IM2, which subsequently decompose into various products. The calculations of the branching ratios of various products formed through the two intermediates were carried out using RRKM (Rice-Ramsperger-Kassel-Marcus) theory at the collision energies of 0, 20.9, 41.8, 62.7, 83.6, 104.5, and 125.4 kJ/mol. HCl is the main decomposition product for IM1; CH2OH is the main decomposition product for IM2. Since IM1 is more stable than IM2, HCl is probably the main product of the O(1D)+C2H5Cl reaction.
Key words:  C2H5Cl, Branching ratio, Rate constant
FundProject:
Ab initio Study of the Potential Energy Surface and Product Branching Ratios for Reaction of O(1D) with C2H5Cl
宋崇富 *1, 田志美1, 李全新2, 何天敬2
1.阜阳师范学院化学与化工学院,阜阳236041;2.中国科学技术大学化学物理系,合肥230026
摘要:
用QCISD(T)/6-311++G(d,p)//MP2/6-31G(d,p)方法研究了O(1D)与CH3CH2Cl的反应.计算表明此反应存在一个插入-消去机理.此反应先形成IM1和IM2两个中间体,两个中间体再分解成各种产物.用RRKM理论计算了碰撞能分别为0、20.9、41.8、62.7、83.6、104.5和125.4 kJ/mol时通过IM1、IM2分解的各个通道的分支比率.IM1的主要分解产物是HCl,IM2的主要分解产物是CH2OH.因为IM1比IM2稳定,HCl很可能是反应的主要产物.计算结果能够提供反应机理而且可以对以后的实验提供可能的解释.
关键词:  氯乙烷,分支比率,速率常数
DOI:10.1088/1674-0068/22/01/87-96
分类号: