Time-dependent relativistic density functional study of Yb and YbO

被引：26
|
作者：
Xu WenHua
Zhang Yong
Liu WenJian [1 ]
机构：
[1] Peking Univ, Beijing Natl Lab Mol Sci,Coll Chem & Mol Engn, Inst Theoret & Computat Chem, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China
来源：
SCIENCE IN CHINA SERIES B-CHEMISTRY | 2009年 / 52卷 / 11期
基金：
中国国家自然科学基金;
关键词：
lanthanide compound; excited states; f-orbital transitions; time-dependent relativistic density functional theory; exact two-component Hamiltonian; EXCITED-STATES; ELECTRONIC-STRUCTURE; CORRELATION ENERGIES; LASER SPECTROSCOPY; PROGRAM PACKAGE; LANTHANIDE; APPROXIMATION; SCHEMES; BDF;
D O I：
10.1007/s11426-009-0279-5
中图分类号：
O6 [化学];
学科分类号：
0703 ;
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.
引用
收藏
页码：1945 / 1953
页数：9
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