Li Rui et al 2008 Chinese Phys. Lett. 25 1644 doi:10.1088/0256-307X/25/5/033
Electronic Curves Crossing in Methyl Iodide by Spin–Orbit Ab Initio Calculation
Li Rui1, Yan Bin1, Zhao Shu-Tao1, Guo Qing-Qun1, Lian Ke-Yan1, Tian Chuan-Jin1 and Pan Shou-Fu1
Show affiliationsATOMIC AND MOLECULAR PHYSICS
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 3Q0+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 ± 00001 nm. Comparisons with other reports are presented.
- PACS
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31.50.-x Potential energy surfaces
31.30.J- Relativistic and quantum electrodynamic (QED) effects in atoms, molecules, and ions
- Subjects
- Dates
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Issue 5 (May 2008)
Received 25 September 2007
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Electronic Curves Crossing in Methyl Iodide by Spin–Orbit Ab Initio Calculation
Li Rui et al 2008 Chinese Phys. Lett. 25 1644
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