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ab initio Investigation of the CH ( X2 ∏ ) + NNO Reaction
Liu Yunzhen,Hu Zhangjin,Huang Cunshun,Chen Yang,Chen Congxiang
Author NameAffiliationE-mail
Liu Yunzhen Open Laboratory of Bond-selective Chemistry, Chinese Academy of Sciences, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026  
Hu Zhangjin Open Laboratory of Bond-selective Chemistry, Chinese Academy of Sciences, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026  
Huang Cunshun Open Laboratory of Bond-selective Chemistry, Chinese Academy of Sciences, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026  
Chen Yang Open Laboratory of Bond-selective Chemistry, Chinese Academy of Sciences, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026  
Chen Congxiang Open Laboratory of Bond-selective Chemistry, Chinese Academy of Sciences, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026 cxchen@ustc.edu.cn  
Abstract:
There action mechanism CH(X2Π)+NNO is investigated at the level of G2(B3LYP/MP2/CC). The equilibrium geometries, harmonic frequencies and energy of various stationary points on the potential energy surfaces have been calculated in the lowest dublet states. It is found that there are two reaction mechanisms. The intermediate HC( N)NO is first formed through a composite process, and then it will dissociate to HCN+NO, which is one of the most primary reaction channels. HC inserts into the NO bond, and produces an activated intermediate HC(O)NN over a barrier of 38.9 k J/mol. Then, it is flowed by five product channels, and one among them is rather important, i.e. CO+HNN.
Key words:  Methylidyne, N, O, Transition state, Density Functional Theory
FundProject:国家自然科学基金项目(10032050,29973038)、中国科学院重大项目(HH030301)和国家重点基础研究专项基金(G1999075304)资助
CH(X2∏)+N2O的反应机理研究
刘云珍,胡长进,黄存顺,陈晻,陈从香*
摘要:
在G2(B3LYP/MP2/CC)理论水平上研究了CH(X2∏)自由基与氧化二氮(NNO)分子的反应.计算了反应体系的最低二重态势能面上各驻点的构型参数、振动频率和能量,揭示了此反应存在两种机理和六个通道其中HC和NNO复合,生成中间体HC(N)NO,解离得到产物HCN+NO,这是最主要的通道之一;HC插入NO键,克服38.9 KJ/mol的势垒,产生富能的中间体HC(O)NN,预测了五个反应通道,其中主要反应通道为:NN+HCO.
关键词:  CH自由基  N2O过度态  密度泛函理论
DOI:10.1088/1674-0068/15/4/255-262
分类号: