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  Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory

Orio, M., Pantazis, D. A., Petrenko, T., & Neese, F. (2009). Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory. Inorganic Chemistry, 48(15), 7251-7260. doi:10.1021/ic9005899.

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アイテムのパーマリンク: https://hdl.handle.net/21.11116/0000-0007-35B6-0 版のパーマリンク: https://hdl.handle.net/21.11116/0000-0007-35B7-F
資料種別: 学術論文

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 作成者:
Orio, Maylis1, 2, 著者
Pantazis, Dimitrios A.1, 2, 著者           
Petrenko, Taras1, 2, 著者
Neese, Frank1, 2, 著者           
所属:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              
2Max-Planck-Institut für Bioanorganische Chemie, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany, ou_persistent22              

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 要旨: Exchange coupling parameters and isotropic 55Mn hyperfine couplings of fourteen mixed-valence Mn(III)−Mn(IV) dimers are determined using broken-symmetry density functional theory (DFT) and spin projection techniques. A systematic evaluation of density functional approaches shows that the TPSSh functional yields the best exchange coupling constants among all investigated methods, with deviations from experiment of the order of ∼10−15%. For the prediction of 55Mn hyperfine couplings the deficiencies of DFT in the description of core-level spin-polarization and the neglect of scalar relativistic effects lead to systematic deviations between theory and experiment that can be compensated through the use of a universal scaling factor. We determine this scaling factor to be 1.49 and demonstrate that the 55Mn hyperfine couplings in mixed-valence Mn(III,IV) dimers can be successfully and systematically predicted with the TPSSh functional and the proposed spin projection techniques. The dependence of isotropic 55Mn hyperfine couplings on the Mn(III) zero-field splitting values is studied in detail using a dimer for which the strong exchange approximation breaks down. In this case we apply a rigorous form of our spin projection technique that incorporates zero-field splitting contributions to the site spin expectation values. These results form the basis for future studies that aim at deducing unknown structures on the basis of computed spectroscopic parameters.

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言語: eng - English
 日付: 2009-03-262009-07-082009-08-03
 出版の状態: 出版
 ページ: 10
 出版情報: -
 目次: -
 査読: 査読あり
 識別子(DOI, ISBNなど): DOI: 10.1021/ic9005899
 学位: -

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出版物名: Inorganic Chemistry
  省略形 : Inorg. Chem.
種別: 学術雑誌
 著者・編者:
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出版社, 出版地: Washington, DC : American Chemical Society
ページ: - 巻号: 48 (15) 通巻号: - 開始・終了ページ: 7251 - 7260 識別子(ISBN, ISSN, DOIなど): ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669