Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study
文献类型：期刊论文
| 作者 | Xu, Wenhua1,2; Ma, Jianyi3; Peng, Daoling1,2; Zou, Wenli1,2; Liu, Wenjian1,2; Staemmler, Volker4 |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2009-02-17 |
| 卷号 | 356期号:1-3页码:219-228 |
| 关键词 | Perrhenate Anion Excited States Time-dependent Relativistic Density Functional Theory Symmetrized Elimination Of The Small Component Ccsd-lrt |
| ISSN号 | 0301-0104 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000263997700027 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/68597]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liu, Wenjian |
| 作者单位 | 1.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing Natl Lab Mol Sci,Inst Theoret & Computat, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China 3.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China 4.Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany |
| 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]. CHEMICAL PHYSICS,2009,356(1-3):219-228. |
| 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.CHEMICAL PHYSICS,356(1-3),219-228. |
| MLA | Xu, Wenhua,et al."Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study".CHEMICAL PHYSICS 356.1-3(2009):219-228. |
入库方式： OAI收割
来源：化学研究所
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