用密度泛函理论B3LYP方法，在6—311G（d，P）基组下，优化得到C2（a^3Пu）＋C2H6→C2H＋C2H5反应各驻点（反应物、过渡态和产物）的几何构型，对其进行振动分析，并计算了它们的能量．在CCSD／6—311G（d，P）水平下单点能计算得到的反应势垒为24．47kJ／m01．采用传统过渡态理论，计算了温度范围50K～2000K的反应速率常数．实验结果表明，随着反应温度的升高，反应速率逐渐升高，反应的平均活化能也随着温度的不断升高而不断增大．%Density function theoretical method B3LYP combined with 6-311 （d, p） basis set was adapted to study the H-abstraction reaction C2（a^3Пu）＋C2H6→C2H＋C2H5. The geometry optimization and vibration anal- ysis were performed for all the reactants, products and transition state. CCSD/6-311 G （ d, p） single-point energy calculation gave the reaction barrier to be 24.47kJ/mol. Among the temperature region 50K-2000 K, the rate con- stants were calculated by the transitional transition state theory. It can be seen that the rate constants become greater with the rise of temperature, while the average activation energy also increases with the rise of temperature.
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