用密度泛函理论 (DFT)B3LYP方法 ,在 6 311G 基组下 ,计算研究了反应Cl+F2 →ClF +F和对称反应F +ClF′→ClF +F′的机理。求得前者的过渡态为三角形 ,活化能为 15.57kJ·mol- 1;后者的过渡态为线形和三角形 ,活化能分别为 11.52和 196.2 5kJ·mol- 1。结果均经过振动分析和IRC计算验证 The mechanism of the reaction Cl + F2 → ClF + F and the symmetrical reaction F + ClF ’→ ClF + F’ was studied by using the density functional theory (DFT) B3LYP method under the 6 311G basis set. The transition state of the former is triangular, and the activation energy is 15.57kJ · mol-1. The latter transition state is linear and triangular with activation energies of 11.52 and 196.2 5kJ · mol-1, respectively. The results were verified by vibration analysis and IRC calculation