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Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study
Zhang, Yong1,2,3; Xu, Wenhua1,2,3; Sun, Qiming1,2,3; Zou, Wenli1,2,3; Liu, Wenjian1,2,3
2010-02-01
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Volume31Issue:3Pages:532-551
AbstractA large number of scalar as well as spinor excited states Of OsO4, in the experimentally accessible energy range of 3-11 eV, have been captured by time-dependent relativistic density functional linear response theory based on an exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. The results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory in conjunction with relativistic effective core potentials. The simulated-excitation spectrum is also in line with the available experiment. Furthermore, combined with detailed analysis of the excited states, the nature of the observed optical transitions is clearly elucidated. It is found that a few scalar states of T-3(1) and T-3(2) symmetries are split significantly by the spin-orbit coupling. The possible source for the substantial spin-orbit splittings of ligand molecular orbitals is carefully examined, leading to a new interpretation on the primary valence photoelectron ionization spectrum of OsO4. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 532-551, 2010
KeywordOsmium Tetraoxide Excited States Time-dependent Relativistic Density Functional Theory Exact Two-component Hamiltonian Spin-orbit Coupling Ccsd-lrt
DOI10.1002/jcc.21344
Indexed BySCI
Language英语
WOS IDWOS:000273664000008
PublisherWILEY-BLACKWELL
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/70252
Collection中国科学院化学研究所
Corresponding AuthorZou, Wenli
Affiliation1.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China
2.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing 100871, Peoples R China
3.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Yong,Xu, Wenhua,Sun, Qiming,et al. Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2010,31(3):532-551.
APA Zhang, Yong,Xu, Wenhua,Sun, Qiming,Zou, Wenli,&Liu, Wenjian.(2010).Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study.JOURNAL OF COMPUTATIONAL CHEMISTRY,31(3),532-551.
MLA Zhang, Yong,et al."Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study".JOURNAL OF COMPUTATIONAL CHEMISTRY 31.3(2010):532-551.
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