中国物理B ›› 2007, Vol. 16 ›› Issue (7): 1952-1955.doi: 10.1088/1009-1963/16/7/024

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Structure and stability of various states of the EuC and EuC2 molecules

王志刚1, 闫冰1, 潘守甫1, 陈波2, 范鲜红3   

  1. (1)Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China; (2)State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130023, China; (3)State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130023, China；Graduate School of Chinese Academy of Sciences, Beijing 130039,China
  • 收稿日期:2006-08-26 修回日期:2006-10-13 出版日期:2007-07-20 发布日期:2007-07-04
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No~60223003), Innovation Foundation of Chinese Academy of Sciences and Graduate Innovation Laboratory of Jilin University, China

Structure and stability of various states of the EuC and EuC2 molecules

Fan Xian-Hong(范鲜红)a)c), Wang Zhi-Gang(王志刚)b), Yan Bing(闫冰)b), Pan Shou-Fu(潘守甫)b)† , and Chen Bo(陈波)a)‡   

  1. a State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130023, China; b Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China; c Graduate School of Chinese Academy of Sciences, Beijing 130039, China
  • Received:2006-08-26 Revised:2006-10-13 Online:2007-07-20 Published:2007-07-04
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No~60223003), Innovation Foundation of Chinese Academy of Sciences and Graduate Innovation Laboratory of Jilin University, China

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摘要： B3LYP level density functional theory (DFT) and multiconfiguration self-consistent-field (MCSCF) level \textit{ab initio} method calculations have been performed on the basis of relativistic effective core potentials to investigate the nature of EuC and EuC2 molecules. The computed results indicate that the ground states of EuC and EuC2 are 12\sum+ and 8A2 respectively. Dissociation potential energy curves of the low-lying electronic states of EuC have been calculated using the MCSCF method, and the same level calculation on EuC2 indicates that the dissociation energy of EuC2 of ground state compares well with the available experimental data. The bond characteristic is also discussed using Mulliken populations.

关键词: EuC, EuC2, ab initio calculations, B3LYP method

Abstract: B3LYP level density functional theory (DFT) and multiconfiguration self-consistent-field (MCSCF) level ab initio method calculations have been performed on the basis of relativistic effective core potentials to investigate the nature of EuC and EuC2 molecules. The computed results indicate that the ground states of EuC and EuC2 are 12$\sum$+ and 8A2 respectively. Dissociation potential energy curves of the low-lying electronic states of EuC have been calculated using the MCSCF method, and the same level calculation on EuC2 indicates that the dissociation energy of EuC2 of ground state compares well with the available experimental data. The bond characteristic is also discussed using Mulliken populations.

Key words: EuC, EuC2, ab initio calculations, B3LYP method

中图分类号:  (Ab initio calculations)

  • 31.15.A-
31.15.xr (Self-consistent-field methods) 31.30.J- (Relativistic and quantum electrodynamic (QED) effects in atoms, molecules, and ions) 31.50.Bc (Potential energy surfaces for ground electronic states) 33.15.Fm (Bond strengths, dissociation energies)