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

作　　者：范鲜红 王志刚 闫冰 潘守甫 陈波 

机构地区：[1]State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130023, China [2]Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China [3]Graduate School of Chinese Academy of Sciences, Beijing 130039,China

出　　处：《Chinese Physics B》2007年第7期1952-1955,共4页中国物理B（英文版）

基　　金：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

摘　　要：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∑^＋ and SA2, 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.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∑^＋ and SA2, 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 

分 类 号：O56[理学—原子与分子物理]