Analysis of quadrupole coupling constants and isomeric Mossbauer shifts in compounds of fifth-row elements in terms of the density functional theory

O. Kh Poleshchuk, V. G. Yakimov, I. Latoshinska, B. Nogai

    Research output: Contribution to journalArticle

    Abstract

    Quantum-chemical calculations of inorganic and complex compounds of the fifth-row elements were performed using the density functional theory. The calculated parameters of the nuclear quadrupole resonance and Mossbauer spectra were compared with their experimental values. The B3LYP method was found to be suitable for all the atoms. The redistribution of the electron density during complexation was analyzed.

    Original languageEnglish
    Pages (from-to)773-783
    Number of pages11
    JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Volume26
    Issue number11
    Publication statusPublished - 2000

    ASJC Scopus subject areas

    • Inorganic Chemistry

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