氧与次溴酸反应理论研究

The Theoretical Studies on Reaction of O with HOBr

用密度函数理论（ＤＦＴ）对氧原子与次溴酸 ＨＯＢｒ在势能面上的反应进行了研究，用 Ｂ３Ｌ ＹＰ 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在势能面上有两个通道，简 单可概括为摘Ｈ和摘Ｂｒ反应，两通道的产物相同，均为ＨＯ、ＢｒＯ。计算出反应热为４２．３ ｋＪ／ｍｏｌ，根据 等链反应特点，得到 ＨＯＢｒ的生成热为－４１.４ ｋＪ／ｍｏｌ．

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.