Analysis of the hyperfine interactions in the inorganic and coordination compounds by DFT calculations

E. L. Kalinina, V. G. Yakimov, Yu A. Shanina, O. Kh Poleshchuk

    Research output: Chapter in Book/Report/Conference proceedingConference contribution


    The main idea of the Townes-Dailey approximation is that the main contribution to the electric field gradient comes from valence electrons of the atom considered. Therefore, we expected that the best nuclear quadrupole coupling constants (QCC) values (i.e. the closest to the experimental results) could be calculated using a nuclear core pseudopotential. A good test of various non-empirical methods also could be the quality of reproduction of NQR parameters such as quadrupole coupling constants and asymmetry parameters. We used B3LYP functional in DFT calculations with 3-21G∗ and 6-311G∗∗ all-electron basis sets. On the other hand we used basis set II, which has a relativistic effective core potential with a (211/211/1) valence basis set for Ti, Nb, Sb, and Sn atoms, 6-311G∗∗ all-electron basis set for the H, C, N, S, P, O, Cl atoms. The QCC values have been calculated for diatomic halogens, interhalogens, trihalide ions, organohalogens, molecules and complexes containing B, Al, Ga, In, Sb, Sn, Ti and Nb atoms. The results presented in this work have been calculated use the Gaussian'98 package. The obtained correlation between experimental and calculated QCC values for halogen atoms are valid for all compounds studied, in spite of the different environment of the halogen atoms concerned. Analogous correlations were found for studied compounds containing B, Al, Ga, Sb and Nb atoms with use all-electron basis sets. The QCC values for such heavy atoms as I, Sb, Sn and Nb were close to zero from B3LYP/II calculations. The results confirmed that is impossible to obtain the QCC values for heavy atoms with the DFT performed using the pseudopotential methods.

    Original languageEnglish
    Title of host publication5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001
    PublisherInstitute of Electrical and Electronics Engineers Inc.
    Number of pages3
    ISBN (Print)0780370082, 9780780370081
    Publication statusPublished - 2001
    Event5th Korea-Russia International Symposium on Science and Technology, KORUS 2001 - Tomsk, Russian Federation
    Duration: 26 Jun 20013 Jul 2001


    Other5th Korea-Russia International Symposium on Science and Technology, KORUS 2001
    CountryRussian Federation


    • Complexes
    • DFT calculations
    • Quadrupole coupling constants

    ASJC Scopus subject areas

    • Clinical Biochemistry
    • Computer Networks and Communications
    • Biotechnology
    • Civil and Structural Engineering
    • Mechanics of Materials
    • Electronic, Optical and Magnetic Materials
    • Materials Chemistry
    • Surfaces, Coatings and Films

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