Electronic Curves Crossing in Methyl Iodide by Spin--Orbit Ab Initio Calculation |
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Authors: | LI Rui YAN Bing ZHAO Shu-Tao GUO Qing-Qun LIAN Ke-Yan TIAN Chuan-Jin PAN Shou-Fu |
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Institution: | Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 |
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Abstract: | An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using spin--orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimizedeffective curves of low-lying states, including spin--orbit coupling and relativistic effects, are calculated. The spin--orbit electronic curve crossing between 3Q 0+ and 1Q1, and the shadow minimum in potential energy curve of 3Q0+ at large internuclear distance are found in both sets of the curves according to the present calculations. The crossing position is in the range ofRC-I=0.2370±0.0001nm. Comparisons with other reports are presented. |
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Keywords: | 31 50 Df 31 50 Gh 31 15 Aj |
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