氧与次溴酸反应理论研究

用密度函数理论（ＤＦＴ）对象原子与次溴酸ＨＯＢｒ在势能面上的反应进行了研究，用Ｂ３ＬＹＰ方法计算了势能面上各驻点物种的参数、能量等。结果表明：Ｏ与ＨＯＢｒ的势参能面上有两通道，简单可概括为摘Ｈ和摘Ｂｒ反应，两通道的产物，均为ＨＯ、ＢｒＯ。计算出反应热为４２．３ｋＪ／ｍｏｌ，根据等链反应特点，得到ＨＯＢｒ的生成热为－４１．４ｋＪ／ｍｏｌ。

The Theoretical Studies on Reaction of O with HOBr

The potential energy surface of the reaction of O atom with HOBr is studied by Density Functional Theory (DFT). Structure parameters, vibration frequencies and energy of each stationary point on its potential energy surface are given. B3LYP method is applied in the calculations. Results illustrate that on the potential of the reaction there are two channels, which are simply marked by abstracting O and abstracting Br, respectively. Evidently, the two channels have the same products. The exothermic energy (42.26kJ/mol) of the reaction is given and the calculated heat of formation of HOBr agrees well with the experiment result through taking advantage of the character of isodesmic reaction.