活性卤素是大气中的重要物种, 能够参与多种与大气污染相关的化学过程，进而对大气组成，氧化化学，臭氧损耗等大气化学和气候作用力产生重要作用，深入研究活性卤素物种反应机理已成为近年来国际大气化学研究的重要前沿。本申请拟利用多种高精度量子化学和分子反应动力学计算方法，对与大气污染相关的活性卤素物种参与的自由基耦合和光化学反应进行全面的理论计算研究。分析相关物种的结构及光谱特性，揭示活性卤素物种的大气化学反应机制和演变过程及反应的主要控制因子，确定最终产物状态，对已有的实验结果进行解释和判定,发展和改进现有的动力学理论和计算程序，讨论用以预测体系速率常数所需要的信息类型，探索理论研究此类物种计算方法的适用性及可靠性,总结规律，确定理论计算研究路线。

Reactive halogen species are important components in the atmosphere, which can participate in many air pollution-related chemical processes, play an important role in the climate forcing as well as the atmospheric chemistry which is including composition of the atmosphere, oxidation chemistry, and ozone depletion and so on. Consequently, it is an important frontier research field in the atmospheric chemistry that study on the reaction mechanisms and kinetic behaviors of them deeply. This application intends to do a comprehensive theory research on the radical coupling and photochemical reactions of the reactive halogen species which are related to the air pollutions, using varieties of high-precision quantum chemistry and molecular reaction dynamics calculation methods. Analyze the structure and spectral characteristics of related species, reveal the mechanisms, evolutions and the reaction control factor of the atmospheric chemical reactions of the reactive halogen species, determine the final product states, make the interpretation and judgment for the experimental results, development and improvement the existing kinetic theory and computational procedures, discuss the types of information about the system that is needed in order to estimate the rate constant, explore the applicabity and reliability of the calculation methods for theoretical study on such species, summed up the law, and the research routes would be determined.