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

    Результат исследований: Материалы для журналаСтатья

    Аннотация

    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.

    Язык оригиналаАнглийский
    Страницы (с-по)773-783
    Число страниц11
    ЖурналRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Том26
    Номер выпуска11
    СостояниеОпубликовано - 2000

    ASJC Scopus subject areas

    • Inorganic Chemistry

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