高等学校化学学报

高等学校化学学报

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C2F5I分子C-I键解离的自旋-轨道从头算研究

赵书涛, 闫冰, 李瑞, 郭庆群, 田传进, 连科研, 潘守甫   

  1. 吉林大学原子与分子物理研究所, 长春 130012
  • 收稿日期:2007-12-18 修回日期:1900-01-01 出版日期:2009-01-10 发布日期:2009-01-10
  • 通讯作者: 闫冰

Spin-orbit ab intio Calculation Studies on C-I Bond Dissociation of C2F5I Molecule

ZHAO Shu-Tao, YAN Bing*, LI Rui, GUO Qing-Qun, TIAN Chuan-Jin, LIAN Ke-Yan, PAN Shou-Fu   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2007-12-18 Revised:1900-01-01 Online:2009-01-10 Published:2009-01-10
  • Contact: YAN Bing

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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33A''与11A'', 21A'出现交叉, 交叉区域在C—I键长为0.241 nm附近; 基态11A'到激发态33A''(3Q0)的垂直激发能为4.658 eV, 与实验值4.662 eV非常吻合. 讨论了C2F5I分子作为碘激光介质的可行性.

关键词: 从头算, C2F5I, 自旋-轨道耦合, 势能曲线交叉

Abstract: 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 multireference 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.

Key words: Ab initio calculation, Perfluoroethyl iodide, Spin-orbit coupling, Potential energy curves crossing

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