Quadrupole coupling constants and Mössbauer isomeric shifts in antimony compounds within Gaussian 98

O. Kh Poleshchuk, J. N. Latosińska

    Research output: Contribution to journalArticlepeer-review

    2 Citations (Scopus)

    Abstract

    The electron density and quadrupole coupling constants of molecules containing Sb are analysed. The NQCC for antimony, calculated using the extended basis 6-311G** are much lower than the experimental data, while the use of the small 3-21G* basis led to NQCC closer to the experimental ones.

    Original languageEnglish
    Pages (from-to)276-280
    Number of pages5
    JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
    Volume55
    Issue number1-2
    DOIs
    Publication statusPublished - 1 Jan 2000

    Keywords

    • Antimony Compounds
    • DFT
    • Isomeric Mössbauer Shifts
    • QCC

    ASJC Scopus subject areas

    • Mathematical Physics
    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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