Zhao Shu
2009
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Journal
Chemical Journal of Chinese Universities-chinese
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.