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
1 College of Electronic, Communication and Physics, Shandong University of Science and Technology, Qingdao 2665902 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012
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.
收稿日期: 2015-08-27
出版日期: 2016-01-05
:
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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2015, Vol. 32 
