| Original Articles |
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Electronic Curves Crossing in Methyl Iodide by Spin--Orbit Ab Initio Calculation |
| LI Rui;YAN Bing;ZHAO Shu-Tao;GUO Qing-Qun;LIAN Ke-Yan;TIAN Chuan-Jin;PAN Shou-Fu |
| Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 |
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| Cite this article: |
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LI Rui, YAN Bing, ZHAO Shu-Tao et al 2008 Chin. Phys. Lett. 25 1644-1645 |
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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 optimized
effective 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 of
RC-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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Received: 25 September 2007
Published: 29 April 2008
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| PACS: |
31.50.Df
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(Potential energy surfaces for excited electronic states)
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31.50.Gh
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(Surface crossings, non-adiabatic couplings)
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31.15.aj
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(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
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