CFH_2与臭氧反应机理的量子化学研究  

Quantum Chemistry Study on the Reaction Mechanism of Radical CFH_2 with Ozone

作　　者：李来才[1] 

机构地区：[1]四川师范大学化学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2004年第2期193-195,共3页Journal of Sichuan Normal University（Natural Science）

基　　金：国家自然科学基金(29873029);四川省教育厅重点科研基金资助项目

摘　　要：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UQCISD/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.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.

关 键 词：反应机理 过渡态 反应通道 活化能 

分 类 号：O643.12[理学—物理化学]