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  • 1995-1999  (2)
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  • 1
    Digitale Medien
    Digitale Medien
    Electric-field gradients and magnetic hyperfine parameters of square-pyramidal [M(CN)5]3- (M = Co, Rh, and Ir) complexes (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 54 (1995), S. 381-392 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Density functional self-consistent spin-polarized calculations with the discrete variational method were performed to obtain the electronic structure of the paramagnetic complexes [Co(CN)5]3-, [Rh(CN)5]3-, and [Ir(CN)5]3- of square-pyramidal geometry. All electrons were kept in the variational space. Electric-field gradients and magnetic hyperfine parameters at the metal site were computed with the molecular charge and spin densities obtained and compared with experimental values derived by electron paramagnetic resonance. It was found that the Fermi interaction is critically dependent on the angle between the axial and equatorial CN ligands. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560540607
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Relativistic effects on the electronic structure and bonding of [Ir(CN)5]3- (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 471-479 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Four-component relativistic and nonrelativistic molecular orbital calculations were performed for the covalent paramagnetic complex [Ir(CN)5]3-, employing the self-consistent discrete variational method, in the framework of density functional theory. Relativistic effects on the electronic structure and chemical bonding are discussed by comparison of relativistic and nonrelativistic one-electron energy levels, populations, and bond orders. The influence of relativistic effects on calculated absorption energies of the electronic spectrum is briefly assessed. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
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