用DFT B3LYP方法及6-311G(d,p),6-311+G(d,p)和LanL2dz基组,对C6F5X+(X=Cl,Br,I,CH3)阳离子做了理论研究,优化了它们的电子基态的构型,计算了对应分子的垂直电离势(VIP)和绝热电离势(AIP).结果表明四种离子的构型的对称点群和对应分子相同,但构型参数有明显差别.B3LYP/6-311+G(d,p)级别上计算的C6F5X(X=Cl,Br,I,CH3)分子的垂直电离势和绝热电离势与实验值符合的很好. The C6F5X + (X = Cl, Br, I, CH3) cations are theoretically studied by the DFT B3LYP method and 6-311G (d, p), 6-311 + G (d, p) and LanL2dz basis sets, Their electronic ground state configurations were calculated for both the vertical ionization potential (VIP) and the adiabatic ionization potential (AIP) of the corresponding molecules. The results show that the symmetric point groups of the four ions are the same as their corresponding counterparts, but the configuration parameters are obvious The vertical ionization potential and adiabatic ionization potential of C6F5X (X = Cl, Br, I, CH3) calculated on the B3LYP / 6-311 + G (d, p) scale are in good agreement with the experimental data.