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

    Fingerprint

    Inorganic Chemicals
    Nuclear quadrupole resonance
    Complexation
    Density functional theory
    Carrier concentration
    Atoms

    ASJC Scopus subject areas

    • Inorganic Chemistry

    Cite this

    Analysis of quadrupole coupling constants and isomeric Mossbauer shifts in compounds of fifth-row elements in terms of the density functional theory. / Poleshchuk, O. Kh; Yakimov, V. G.; Latoshinska, I.; Nogai, B.

    In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, Vol. 26, No. 11, 2000, p. 773-783.

    Research output: Contribution to journalArticle

    @article{e0859d49bcfa4058a3b56e81c4b701b8,
    title = "Analysis of quadrupole coupling constants and isomeric Mossbauer shifts in compounds of fifth-row elements in terms of the density functional theory",
    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.",
    author = "Poleshchuk, {O. Kh} and Yakimov, {V. G.} and I. Latoshinska and B. Nogai",
    year = "2000",
    language = "English",
    volume = "26",
    pages = "773--783",
    journal = "Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya",
    issn = "1070-3284",
    publisher = "Maik Nauka-Interperiodica Publishing",
    number = "11",

    }

    TY - JOUR

    T1 - Analysis of quadrupole coupling constants and isomeric Mossbauer shifts in compounds of fifth-row elements in terms of the density functional theory

    AU - Poleshchuk, O. Kh

    AU - Yakimov, V. G.

    AU - Latoshinska, I.

    AU - Nogai, B.

    PY - 2000

    Y1 - 2000

    N2 - 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.

    AB - 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.

    UR - http://www.scopus.com/inward/record.url?scp=0033659296&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=0033659296&partnerID=8YFLogxK

    M3 - Article

    AN - SCOPUS:0033659296

    VL - 26

    SP - 773

    EP - 783

    JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

    JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

    SN - 1070-3284

    IS - 11

    ER -