分别采用多组态自洽场方法和二阶多组态准简并微扰论方法,计算了烷基碘化物分子CF3I和C2H2F3I沿C—I键的绝热势能曲线和垂直激发能.结果发现,这两种分子的低激发态均为排斥态;基态的解离能分别为2.473eV和2.835eV,其中前者与实验结果符合较好. The adiabatic potential energy curves and vertical excitation energies along the C-I bond of the alkyl iodide molecules CF3I and C2H2F3I were calculated using the self-consistent multi-field method and the quasi-degenerate perturbation method with the second-order multi-configuration, respectively. The low-excited states of these two molecules are all repulsive states; the ground-state dissociation energies are 2.473eV and 2.835eV, respectively, of which the former is in good agreement with the experimental results.