Time-dependent relativistic density functional study of Yb and YbO  

作　　者：XU WenHua ZHANG Yong LIU WenJian 

机构地区：[1]Beijing National Laboratory for Molecular Sciences,Institute of Theoretical and Computational Chemistry,State Key Laboratory of Rare Earth Materials Chemistry and Applications,College of Chemistry and Molecular Engineering,and Center for Computational Science and Engineering,Peking University,Beijing 100871,China

出　　处：《Science China Chemistry》2009年第11期1945-1953,共9页中国科学（化学英文版）

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos. 20573003, 20625311 and 20773003);MOST of China (Grant Nos. 2006CB601103 and 2006AA01A119)

摘　　要：The low-lying electronic states of Yb and YbO are investigated by using time-dependent relativistic density functional theory,which is based on the newly developed exact two-component Hamiltonian resulting from symmetrized elimination of the small component.The nature of the excited states is analyzed by using the full molecular symmetry.The calculated results support the previous experimental assignment of the ground and excited states of YbO.The low-lying electronic states of Yb and YbO are investigated by using time-dependent relativistic density functional theory, which is based on the newly developed exact two-component Hamiltonian resulting from symmetrized elimination of the small component. The nature of the excited states is analyzed by using the full molecular symmetry. The calculated results support the previous experimental assignment of the ground and excited states of YbO.

关 键 词：LANTHANIDE compound excited states f-orbital TRANSITIONS TIME-DEPENDENT RELATIVISTIC density functional theory exact TWO-COMPONENT HAMILTONIAN 

分 类 号：O641.12[理学—物理化学]