Towards understanding performance differences between approximate density functionals for spin states of iron complexes
文献类型：期刊论文
| 作者 | Rong, Chunying; Lian, Shixun; Yin, Dulin; Shen, Bin; Zhong, Aiguo; Bartolotti, Lee; Liu, Shubin |
| 刊名 | Journal of chemical physics
 |
| 出版日期 | 2006-11-07 |
| 卷号 | 125期号:17页码:7 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.2378830 |
| 通讯作者 | Liu, shubin(shubin@email.unc.edu) |
| 英文摘要 | Density functional theory has been widely used to investigate the structural and electronic properties of heme-containing proteins such as cytochrome p450. nevertheless, recent studies have shown that approximate exchange-correlation energy density functionals can incorrectly predict the stability order of spin states in, for instance, iron-containing pyridine and imidazole systems. this raises questions about the validity of earlier theoretical studies. in this work, we systematically investigate a few typical inorganic and organic iron-containing complexes and try to understand the performance difference of various density functionals. two oxidation states of iron, fe(ii) and fe(iii), with different spin states and both adiabatic and vertical structures are considered. a different description of the outmost molecular orbital is found to play the crucial role. local density and generalized gradient based functionals bias the lower spin state and produce a more localized frontier orbital that is higher in energy than the hybrid functionals. energy component analysis has been performed, together with comparison of numerous structural and electronic properties. implications of the present work to the theoretical study of heme-containing biological molecules and other spin-related systems are discussed. (c) 2006 american institute of physics. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; HUNDS MULTIPLICITY RULE ; TRANSITION-METAL ATOMS ; KOHN-SHAM METHOD ; CORRELATION-ENERGY ; EXCITED-STATES ; HARTREE-FOCK ; STRUCTURAL DIFFERENCES ; ELECTRONIC-STRUCTURE ; EXACT-EXCHANGE |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000241830200006 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374093 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Liu, Shubin |
| 作者单位 | 1.Hunan Normal Univ, Coll Chem & Chem Engn, Changsha 410081, Hunan, Peoples R China 2.Chinese Acad Sci, Comp Network Informat Ctr, Virtual Lab Computat Chem, Beijing 100080, Peoples R China 3.Taizhou Coll, Dept Chem, Linhai 317000, Zhejiang, Peoples R China 4.E Carolina Univ, Dept Chem, Greenville, NC 27858 USA 5.Univ N Carolina, Div Res Comp, Informat Technol Serv, Chapel Hill, NC 27599 USA |
| 推荐引用方式 GB/T 7714 | Rong, Chunying,Lian, Shixun,Yin, Dulin,et al. Towards understanding performance differences between approximate density functionals for spin states of iron complexes[J]. Journal of chemical physics,2006,125(17):7. |
| APA | Rong, Chunying.,Lian, Shixun.,Yin, Dulin.,Shen, Bin.,Zhong, Aiguo.,...&Liu, Shubin.(2006).Towards understanding performance differences between approximate density functionals for spin states of iron complexes.Journal of chemical physics,125(17),7. |
| MLA | Rong, Chunying,et al."Towards understanding performance differences between approximate density functionals for spin states of iron complexes".Journal of chemical physics 125.17(2006):7. |
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