Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method
Er-Ping Sun1,2** , Ting-Qi Ren2 , Qi-Xin Liu1,2 , Quan Miao2 , Jin-Juan Zhang2 , Hai-Feng Xu3 , Bing Yan3
1 College of Electrical Engineering and Automation, Shandong University of Science and Technology, Qingdao 2665902 College of Electronic, Communication and Physics, Shandong University of Science and Technology, Qingdao 2665903 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012
Abstract ：We investigate the geometries and energies of seven electronic states $\tilde {X}$$^{1}\!A_{1}$, $\tilde {A}$$^{1}\!B_{1}$, $\tilde {a}$$^{3}\!B_{1}$, $\tilde {B}$$^{1}\!A_{2}$, $\tilde {b}$$^{3}\!A_{2}$, $\tilde {C}$$^{1}\!B_{2}$ and $\tilde {c}$$^{3}\!B_{2}$ of CF$_{2}$ carbene using internally contracted multireference configuration interaction methods including Davidson correction (icMRCI+Q) with different basis sets aug-cc-pVXZ (X=T, Q, 5). For the first time, the potential energy curves of electronic states of CF$_{2}$ related to the lowest dissociation limit are calculated at the icMRCI+Q/aug-cc-pVTZ level. The ab initio results will further increase our understanding of the structures and dynamics of electronic states of CF$_{2}$ radical.
收稿日期: 2015-09-03
出版日期: 2016-02-26
:
31.15.ae
(Electronic structure and bonding characteristics)
31.15.ag
(Excitation energies and lifetimes; oscillator strengths)
31.15.ac
(High-precision calculations for few-electron (or few-body) atomic systems)
引用本文:
. [J]. 中国物理快报, 2016, 33(02): 23101-023101.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/33/2/023101
或
https://cpl.iphy.ac.cn/CN/Y2016/V33/I02/23101
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2016, Vol. 33 
