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用密度泛函理论（ＤＦＴ）Ｂ３ＬＹＰ方法，取６－３１１ Ｇ**基组，细致研究了反应Ｃｌ２＋ ２ＨＢｒ＝ 2ＨＣｌ＋ Ｂｒ２的机理，求得一系列四中心和三中心过渡态．双分子基元反应 Ｃｌ２＋ ＨＢｒ→ ＨＣｌ＋ ＢｒＣｌ和 ＢｒＣｌ＋ ＨＢｒ → Ｂｒ２＋ ＨＣｌ的活化能（１３８．９６和 １４７．２４ ｋＪ· ｍｏｌ－１）小 于Ｃｌ-２，ＨＢｒ和ＢｒＣｌ的解离能，从理论上证明了标题反应将优先以分子与分子作用形式 完成．将其应用于从ＨＢｒ中回收溴，以Ｃｌ２直接与ＨＢｒ气体反应，生成的含溴混合气体， 经冷凝并以四氯化碳吸收分离得到液溴和盐酸；溴的回收率大于９６％，其含氟量小于 ３．０％．提供了运用基础理论解决生产中难题的成功例证．
The mechanism of reaction of Cl2 + 2HBr = 2HCl + Br2 was studied by density functional theory (DFT) B3LYP method and 6-311 G ** basis set. A series of four-center and three-center transition states were obtained. The activation energies (138.96 and 147.24 kJ · mol-1) of the bimolecular reactions Cl2 + HBr → HCl + BrCl and BrCl + HBr → Br2 + HCl are smaller than those of Cl-2, HBr and BrCl, The title reaction will preferentially take the form of molecular and molecular interaction. The method was applied to the recovery of bromine from HBr and the direct reaction of Cl2 with HBr gas. The resulting bromine-containing mixed gas was condensed and absorbed by carbon tetrachloride to obtain liquid bromine and hydrochloric acid. The recovery of bromine was more than 96% Fluoride content of less than 3.0%. Provides a successful example of using basic theory to solve production challenges.