【摘要】 用密度泛函理论 (DFT)B3LYP方法 ,取 6-311G*基组 ,计算研究了 F＋ Cl2 ClF＋ Cl的反应机理 .求得 1个线形和 2个三角形过渡态 ,反应能垒分别为 1.24、 46.37和 105.09kJ· mol－ 1；同时发现 F以∠ FClCl为 10～ 20°（或 120～ 160°）进攻 Cl2时 ,反应无能垒 .此外 ,求得对称反应 Cl′ F＋ Cl Cl′＋ ClF的能垒为 40.57 kJ· mol－ 1的 1个过渡态 .更多还原

【Abstract】 The reaction F＋ Cl2 ClF＋ Cl was investigated by density functional theory (DFT) at the B3LYP/6-311G* level. The reaction can occur via a linear transition states with a reaction barrier of 1.24 kJ· mol－ 1,and can also via two triangle transition states with reaction barriers of 46.37 and 105.09 kJ· mol-1,respectively.In addition,we also found that there is no energy barrier when F attacks Cl2 with an angle∠ FClCl of 10－ 20° (or 160－ 120° ).The energy barrier of the symmetrical reaction Cl′ F＋ Cl Cl′＋ ClF was calculated to be 40.57 kJ· mol-1.All transition states were confirmed by vibrational analyses and the possible reaction paths were obtained by IRC calculations.更多还原