Excited states of ReO4-: A comprehensive time-dependent relativistic   density functional theory study

doi:10.1016/j.chemphys.2008.10.011

CORC > 北京大学 > 化学与分子工程学院

	Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study
	Xu, Wenhua ; Ma, Jianyi ; Peng, Daoling ; Zou, Wenli ; Liu, Wenjian ; Staemmler, Volker
刊名	化学物理学杂志
	2009
关键词	Perrhenate anion Excited states Time-dependent relativistic density functional theory Symmetrized elimination of the small component CCSD-LRT MAIN-GROUP ELEMENTS CRYSTALLINE SBRE2O6 CATALYST SPIN-ORBIT OPERATORS EXCITATION-ENERGIES TRANSITION-METALS MULTIPLE BONDS RHENIUM OXIDE BASIS-SETS MOLECULAR CALCULATIONS EFFECTIVE POTENTIALS
DOI	10.1016/j.chemphys.2008.10.011
英文摘要	The perrhenate anion, ReO4-, is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of T-3(1) and T-3(2) symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted. (C) 2008 Elsevier B.V. All rights reserved.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000263997700027&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); 10; ARTICLE; 1-3,SI; 219-228; 356
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151343]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Xu, Wenhua,Ma, Jianyi,Peng, Daoling,et al. Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study[J]. 化学物理学杂志,2009.
APA	Xu, Wenhua,Ma, Jianyi,Peng, Daoling,Zou, Wenli,Liu, Wenjian,&Staemmler, Volker.(2009).Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study.化学物理学杂志.
MLA	Xu, Wenhua,et al."Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study".化学物理学杂志 (2009).