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  • 1
    Electronic Resource
    Electronic Resource
    The electronic structure of FeO 4 2− , RuO4, RuO 4 − , RuO 4 2− and OsO4 by the HFS-DVM method (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 49-59 
    Details
    ISSN: 1432-2234
    Keywords: Tetraoxo complexes ; Group VIII oxides and oxyanions ; Hartree-Fock-Slater discrete variational method (HFS-DVM)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic structures of FeO 4 2− , RuO4, RuO 4 − , RuO 4 2− and OsO4 have been investigated using the Hartree-Fock-Slater Discrete Variational Method. The calculated ordering of the valence orbitals is 2t 2, 1e, 2a 1, 3t 2 andt 1 with thet 1 orbital as the highest occupied. The first five charge transfer bands are assigned as:t 1→2e(v 1), 3t 2→2e(v 2),t 1→4t 2(v 3), 3t 2→4t 2(v 4) and 2a 1→4t 2(v 5). It is suggested that ad-d transition should be observed at 1.5 eV in RuO 4 − and RuO 4 2− .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553231
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  • 2
    Electronic Resource
    Electronic Resource
    First-principle calculations ofK-edge X-ray absorption spectra for small iron and nickel clusters (1989)
    Springer
    The European physical journal 13 (1989), S. 153-159 
    Details
    ISSN: 1434-6079
    Keywords: 31.20 ; 36.40 ; 78.70.D
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract In this study we present theoretical X-ray absorption near-edge spectra (XANES) evaluated for Fe2, Ni2, and Ni3 using a modified multiple-scattered wave procedure. The calculations were performed for different internuclear distances of the dimers and by varying the geometry from linear to equilateral triangular for Ni3. The calculated absorption spectra for both Fe2 and Ni2 predict a broad resonant structure at the threshold and weak 1s transitions to unoccupied valence orbitals −5→0 eV giving a shoulder at the threshold. The resonance structure at the threshold of Ni3 appeared to be sensitive to the geometry of the clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01398585
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    Paper (German National Licenses)
    Fulltext
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