Chin. Phys. Lett.  2015, Vol. 32 Issue (12): 123101    DOI: 10.1088/0256-307X/32/12/123101
ATOMIC AND MOLECULAR PHYSICS |
Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method
SUN Er-Ping1**, LIU Qi-Xin1, REN Ting-Qi1, SHAN Shi-Min2, XU Hai-Feng2, YAN Bing2
1College of Electronic, Communication and Physics, Shandong University of Science and Technology, Qingdao 266590
2Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012
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SUN Er-Ping, LIU Qi-Xin, REN Ting-Qi et al  2015 Chin. Phys. Lett. 32 123101
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Abstract We give a detailed examination of potential energy curves of the singlet and triplet states of CFCl correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi-reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the X? state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
Received: 27 August 2015      Published: 05 January 2016
PACS:  31.15.ac (High-precision calculations for few-electron (or few-body) atomic systems)  
  31.15.ae (Electronic structure and bonding characteristics)  
  31.15.ag (Excitation energies and lifetimes; oscillator strengths)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/32/12/123101       OR      https://cpl.iphy.ac.cn/Y2015/V32/I12/123101
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SUN Er-Ping
LIU Qi-Xin
REN Ting-Qi
SHAN Shi-Min
XU Hai-Feng
YAN Bing
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