过氧自由基（HO2和RO2）是有机化合物在大气中光致氧化的主要产物之一。该类自由基与Cl，NO3和O3等反应直接影响着臭氧层，在大气化学方面有着举足轻重的作用。研究结果表明CF3O2自由基直接导致了臭氧的生成和破坏，影响着大气臭氧层。但是目前对CF3O2自由基与活性卤素物种的反应机理研究尚未有报道。本课题拟采用量子化学方法，对CF3O2自由基与X和XO（Cl，Br，I，ClO，BrO和IO）反应机理以及动力学性质进行研究，以阐述其在大气环境中的化学行为。同时对反应过程中生成的重要中间体及卤素物种的稳定性、吸收光谱，以及冰水催化下的反应机理进行研究。从分子水平上对实验现象进行解释和说明，并且探讨不同卤素物种对反应的影响。从而对其环境化学行为、大气寿命和气候环境效应进行正确理性的评估，便于为环境保护和控制污染提供有价值的信息和有力的指导。

The peroxyl radicals are the main photo-oxidation products of organic compounds. These radicals react with Cl, NO3 and O3, directly effect on ozone, and play significant roles in atmospheric environment. Studies indicate that CF3O2 radicals involve in the formation and depletion of ozone. There have been no study reported yet on the reaction mechanisms about CF3O2 with reactive halogen species, i.e., Cl, Br, I, ClO, BrO and IO. Therefore, employing quantum chemistry methods, we will focus on the detailed reaction mechanisms and kinetics of the above reactions. The structures, stabilities and UV absorption spectrum of some important species formed in the reaction progress will be investigated as well. The expected result will explain experimental results from molecular level, and thus, give a reasonable assessment about the atmospheric chemistry, lifetime and effect on climate and environment of CF3O2 radicals.To investigate the effect of halogen elements in the reactions with CF3O2 radicals. Finally, the result could provide useful and valuable information on further experimental and theoretical study, environment protection and pollution treatment.