两种烷基碘化物分子C—I键解离的从头计算  

Ab initio calculation of C—I bond dissociation of two alkyl iodide molecules

作　　者：李瑞[1] 闫冰[1] 赵书涛[1] 郭庆群[1] 连科研[1] 田传进[1] 潘守甫[1] 

机构地区：[1]吉林大学原子与分子物理研究所,长春130012

出　　处：《物理学报》2008年第7期4148-4152,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10604022和60278009)资助的课题~~

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.Employing the muhiconfiguration self-consistent field method and the multiconfiguration quasi-degenerate perturbation method, the adiabatic potential energy curves and vertical excitation energies of alkyl iodides CF31 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 2.473 eV and 2.835 eV, respectively, in which the former one agrees well with the experimental results.

关 键 词：烷基碘化物分子 解离能 势能曲线 态自洽场方法 

分 类 号：O641.1[理学—物理化学]