Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study
文献类型：期刊论文
| 作者 | Zhang, Yong1,2,3; Xu, Wenhua1,2,3; Sun, Qiming1,2,3; Zou, Wenli1,2,3; Liu, Wenjian1,2,3 |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000273664000008 |
| 出版者 | WILEY-BLACKWELL |
| 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. |
入库方式： OAI收割
来源：化学研究所
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