Chin. Phys. Lett.  2008, Vol. 25 Issue (5): 1644-1645    DOI:
Original Articles |
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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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.
Keywords: 31.50.Df      31.50.Gh      31.15.Aj     
Received: 25 September 2007      Published: 29 April 2008
PACS:  31.50.Df (Potential energy surfaces for excited electronic states)  
  31.50.Gh (Surface crossings, non-adiabatic couplings)  
  31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)  
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https://cpl.iphy.ac.cn/       OR      https://cpl.iphy.ac.cn/Y2008/V25/I5/01644
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LI Rui
YAN Bing
ZHAO Shu-Tao
GUO Qing-Qun
LIAN Ke-Yan
TIAN Chuan-Jin
PAN Shou-Fu
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