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用密度泛函理论(DFT)B3LYP方法,在6-311G~(**)基组下,计算研究了反应F_2+2HCl→2HF+Cl_2的机理.求得各可能反应途径的系列过渡态,并通过振动分析和内禀反应坐标(IRC)分析加以证实.比较反应能垒(理论计算活化能)发现,标题反应若以分子与分子作用机理进行,则需克服的最大能垒为150.63kJ·mol~(-1)若以F_2分子先裂解为F原子再反应的机理进行,则需越过能垒154.82kJ·mol~(-1)求得反应F+HCl→HF+Cl的线形和三角形两种过渡态,以三角形较稳定;求得反应HCl+Cl→H+Cl_2的两种过渡态,以线形较稳定.
The mechanism of the reaction of F 2 + 2HCl → 2HF + Cl 2 was studied by using the density functional theory (DFT) B3LYP method under the 6-311G ~ (**) basis set. A series of transition states were obtained for each possible reaction pathway The vibrational analysis and the intrinsic reaction coordinate (IRC) analysis confirmed that comparing the reaction energy barrier (theoretical calculation of activation energy) found that the maximum reaction barrier to be overcome is 150.63 kJ · mol ~ (-1) If the F_2 molecule is first cleaved into F atoms and then reacts with the mechanism, the linear and triangular reactions of F + HCl → HF + Cl must be obtained by crossing the energy barrier of 154.82kJ · mol ~ (-1) Transition state, the triangle is more stable; to obtain the reaction of two transitional state of HCl + Cl → H + Cl_2 to linear more stable.