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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 density functional theory (DFT) was used to study the reaction of oxygen atom and HOBr with hypobromous acid on the potential energy surface. The parameters and energies of each stagnant species on the potential energy surface were calculated by B3L YP method. The results show that O and HOBr have two channels on the potential energy surface, which can be simply summarized as H and Br removal. The products of the two channels are the same, both of which are HO and BrO. The calculated heat of reaction was 42.3 kJ / mol. According to the characteristics of isobaric reaction, the heat of formation of HOBr was -41.4 kJ / mol.