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)‡
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
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.
Received: 26 August 2006
Revised: 13 October 2006
Accepted manuscript online:
Fund: 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
Cite this article:
Fan Xian-Hong(范鲜红), Wang Zhi-Gang(王志刚), Yan Bing(闫冰), Pan Shou-Fu(潘守甫), and Chen Bo(陈波) Structure and stability of various states of the EuC and EuC2 molecules 2007 Chinese Physics 16 1952
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[10]
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