中文摘要：

采用考虑相对论效应的6—311G^＊＊全电子基组与多参考微扰理论，计算了该分子的包含自旋-轨道耦合效应的垂直激发能和基态、激发态C—I键解离势能曲线．理论计算发现，势能曲线3^3A＂与1^1A＂，2^1A＇出现交叉，交叉区域在C—I键长为0．241nm附近；基态1^A＇到激发态3^3A＂（^3Q0）的垂直激发能为4．658eV，与实验值4．662eV非常吻合．讨论了C2F5I分子作为碘激光介质的可行性．

英文摘要：

Perfluoroalkyl iodide has been applied extensively in the electric-discharge iodine laser, photo-dissociation iodine laser. In this paper, the vertical excitation energies and one-dimension effective potential energy curves of perfluoroalkyl iodide were investigated with muhireference perturbation theory. All-electron basis sets were used and relativistic effects were treated for the iodine atom. It is found that there are two electronic curves crossing between the excited state 33A＂ and 11A＂, 21A＇ around the region of 0. 241 nm; and the vertical electronic energies of 33A＂（ 3Q0） is 4. 658 eV, which is in good agreement with experimental values 4. 662 eV. The feasibility of the molecule for iodine laser was discussed.