Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study

doi:10.1002/jcc.21344

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	Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study
	Zhang, Yong 1,2,3; Xu, Wenhua 1,2,3; Sun, Qiming 1,2,3; Zou, Wenli 1,2,3; Liu, Wenjian 1,2,3
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2010-02-01
卷号	31 期号:3 页码:532-551
关键词	Osmium Tetraoxide Excited States Time-dependent Relativistic Density Functional Theory Exact Two-component Hamiltonian Spin-orbit Coupling Ccsd-lrt
ISSN号	0192-8651
DOI	10.1002/jcc.21344
英文摘要	A 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
语种	英语
出版者	WILEY-BLACKWELL
WOS记录号	WOS:000273664000008
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/70251]
专题	中国科学院化学研究所
通讯作者	Zou, Wenli
作者单位	1.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
推荐引用方式 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.