摘要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.
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.
(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
引用本文:
LI Rui;YAN Bing;ZHAO Shu-Tao;GUO Qing-Qun;LIAN Ke-Yan;TIAN Chuan-Jin;PAN Shou-Fu. Electronic Curves Crossing in Methyl Iodide by Spin--Orbit Ab Initio Calculation[J]. 中国物理快报, 2008, 25(5): 1644-1645.
LI Rui, YAN Bing, ZHAO Shu-Tao, GUO Qing-Qun, LIAN Ke-Yan, TIAN Chuan-Jin, PAN Shou-Fu. Electronic Curves Crossing in Methyl Iodide by Spin--Orbit Ab Initio Calculation. Chin. Phys. Lett., 2008, 25(5): 1644-1645.
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2008, Vol. 25 
