CFH2与臭氧反应机理的量子化学研究

用量子化学UMP2方法，在6-311 G^**基组水平上研究了CFH2与臭氧反应机理，全参数优化了反应过程中反应物、中间体、过渡态和产物的几何构型，在UIQCISD／6-311 g^**水平上计算了它们的能量，并对它们进行了振动分析，以确定中间体和过渡态的真实性，同时应用经典过渡态理论计算了反应的速率常数，研究结果表明，CFH2自由基与臭氧间的反应活化能很小，反应活性很大，其对大气臭氧的损耗也将很大．同时发现CFH2与O3的反应是强放热反应。

Quantum Chemistry Study on the Reaction Mechanism of Radical CFH2 with Ozone

The geometries of reactants, transition states, intermediates and products in the reaction of radical CFH_2 with ozone have been optimized at the UMP2/6-311++G** level. The transition states and intermediates of the reaction are verified by vibrational analysis. The relative single-point energies are further calculated at the UQCISD/6-311++G** level. The zero point energy (ZPE) correction and the reaction rate constants are also obtained. The results show that the radical CFH_2 reacts with ozone more easily, the reaction activation energy is lower (1.60 kJ/mol), and the reaction activity is higher. The reaction of CFH_2 radicals with ozone is a strongly exothermic reaction.