中文摘要：

利用密度泛函（DFT）理论和高精度耦合簇方法[CCSD（T）]及自然键轨道理论（NBO）和电子密度拓扑（AIM）方法，对单重态CF2与CF2O反应的微观机理进行研究．在B3LYP／6-31G（d）水平上优化了反应势能面各驻点的几何构型．在CCSD（T）／6-311G（d）水平上计算了各物种的单点能量，并对反应势能面上各驻点的总能量进行零点能校正．计算结果表明，单重态CF2与CF2O的C=O键发生加成反应，经过一条二中间体二过渡态反应通道，生成产物P1（CF3COF）．产物P1又可以分解为CO和CF4。但需要经过一个高达498.2kJ／mol的势垒．该反应过程在常温下难以进行．

英文摘要：

The reaction mechanism of the singlet CF2 reacting with CF2O has been studied by using the density functional theory （DFT）, coupled cluster single and double excitation [CCSD （T）], natural bond orbital（NBO） and atoms in molecules（AIM） methods. The geometries of reactants, transition states and products were completely optimized by B3LYP/6-31G（d）. All the energy values of the species were obtained at the CCSD（T）/6-311G（d） level. The calculated results indicated that the addition reaction pathway of the singlet CF2 reacting with CF2O involve two intermediates and two transition states. Under thermochemical condition, the decomposing of P1（CF3COF） to CO and CF4 is difficult to occur for its largest activation energy.