Quadrupole coupling constants and isomeric Mössbauer shifts for halogen-containing gold, platinum, niobium, tantalum and antimony compounds

O. K. Poleshchuk, V. Branchadell, R. A. Ritter, A. V. Fateev

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    3 Citations (Scopus)


    We have analyzed by means of Density functional theory calculations the nuclear quadrupole coupling constants of a range of gold, antimony, platinum, niobium and tantalum compounds. The geometrical parameters and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave and nuclear quadrupole resonance spectroscopy. An analysis of the quality of the calculations that employ pseudo-potentials and all-electron basis sets for the halogen compounds was carried out. The zero order regular approximation (ZORA) method is shown to be a viable alternative for the calculation of halogen coupling constants in molecules. In addition, the ZORA model, in contrast to the pseudo-potential model, leads to realistic values of all metal nuclear quadrupole coupling constants. From Klopman's approach, it follows that the relationship between the electrostatic bonding and covalent depends on the nature of the central atom. The results on Mössbauer chemical shifts are also in a good agreement with the coordination number of the central atom.

    Original languageEnglish
    Pages (from-to)27-36
    Number of pages10
    JournalHyperfine Interactions
    Issue number1-3
    Publication statusPublished - Jan 2008



    • Density functional theory
    • Isomeric Mössbauer shifts
    • Quadrupole coupling constant
    • ZORA model

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Nuclear and High Energy Physics
    • Atomic and Molecular Physics, and Optics
    • Physical and Theoretical Chemistry

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