【摘要】 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.更多还原

【Abstract】 Employing the multiconfiguration self-consistent field method and the multiconfiguration quasi-degenerate perturbation method,the adiabatic potential energy curves and vertical excitation energies of alkyl iodides CF3I and C2H2F3I are calculated for the low-lying states,respectively. It is found that the low-lying excited states of the two molecules are repulsive,and the calculated dissociation energies for their ground states are 2.473eV and 2.835eV,respectively,in which the former one agrees well with the experimental results.更多还原