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

Chem. J. Chinese Universities

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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

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

Abstract

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

CLC Number:

O641

TrendMD:

ZHAO Shu-Tao, YAN Bing^*, LI Rui, GUO Qing-Qun, TIAN Chuan-Jin, LIAN Ke-Yan, PAN Shou-Fu. Spin-orbit ab intio Calculation Studies on C-I Bond Dissociation of C₂F₅I Molecule[J]. Chem. J. Chinese Universities, doi: .

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

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