中文摘要：

采用密度泛函B3LYP/6-311G（d,p）方法对CH3F与C2H3的反应体系进行了理论研究,获得了反应的势能面信息及可能的微观机理.在QCISD（T）/6-311＋＋G（d,p）水平上精确计算了各反应物种的单点能.结果表明,除抽提氢反应外,标题反应还存在抽提氟（R1）、消氟化氢（R2）、消氢（R3）和自由基形成（R4）四类反应.在QCISD（T）/6-311＋＋G（d,p）//B3LYP/6-311G（d,p）水平上,R1,R2,R3和R4反应的能垒分别是163.9,152.2,209.8和224.2kJ·mol-1,相应反应能为-56.6,-164.3,-2.7和-156.0kJ·mol-1,所有反应均放热,为热力学允许的反应.

英文摘要：

DFT-B3LYP/6-311G（d,p）method has been employed to obtain the potential energy surface information and to study the micro-mechanism of the reaction of CH3F with C2H3.The single-point energies of all the stationary points were further refined at the QCISD（T）/6-311＋＋G（d,p）level.It is shown that besides the hydrogen abstraction reaction,the title reaction also owns four other types of reactions,namely the fluorine abstraction reaction（R1）,the HF elimination reaction（R2）,the hydrogen elimination reaction（R3）and the reaction of radical formation（R4）.At the QCISD（T）/6-311＋＋G（d,p）//B3LYP/6-311G（d,p）level,the potential barriers of the reactions R1,R2,R3 and R4 are 163.9,152.2,209.8 and 224.2kJ·mol-1,and the reaction energies are-56.6,-164.3,-2.7 and-156.0kJ·mol-1,respectively.All the reactions are exothermic and thermodynamically allowed.