ICCAS OpenIR
Time-dependent relativistic density functional study of Yb and YbO
Xu WenHua; Zhang Yong; Liu WenJian1
2009-11-01
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume52Issue:11Pages:1945-1953
AbstractThe 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.
KeywordLanthanide Compound Excited States F-orbital Transitions Time-dependent Relativistic Density Functional Theory Exact Two-component Hamiltonian
DOI10.1007/s11426-009-0279-5
Indexed BySCI
Language英语
WOS IDWOS:000272032700028
PublisherSCIENCE PRESS
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/67346
Collection中国科学院化学研究所
Corresponding AuthorLiu WenJian
Affiliation1.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
2.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Xu WenHua,Zhang Yong,Liu WenJian. Time-dependent relativistic density functional study of Yb and YbO[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2009,52(11):1945-1953.
APA Xu WenHua,Zhang Yong,&Liu WenJian.(2009).Time-dependent relativistic density functional study of Yb and YbO.SCIENCE IN CHINA SERIES B-CHEMISTRY,52(11),1945-1953.
MLA Xu WenHua,et al."Time-dependent relativistic density functional study of Yb and YbO".SCIENCE IN CHINA SERIES B-CHEMISTRY 52.11(2009):1945-1953.
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