Analysis of the quadrupole coupling constants and Mössbauer isomeric shifts in halogen compounds within the Gaussian98 code

O. Kh Poleshchuk, J. N. Latosińska, B. Nogaj

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    A comparison of the experimental and calculated nuclear quadrupole coupling constants of diatomic halogen, interhalogen, trihalide ions and complexes of pyridine is a good test of reliability of semiempirical and non-empirical theories as well as their usefulness in the interpretation of quadrupole coupling data from the qualitative and quantitative point of view. Therefore, a practical way of gaining insight into the bonding properties and electronic structure of such systems consists of combining semiempirical MO calculations with experimental data to derive reliable information. In the present work we report the results of ab initio studies of several iodine containing molecules and ions using the calculated NQCC as a test of the quality of the wavefunctions. To demonstrate the quality of our calculations, we compare the calculated halogen-halogen bond length and QCC with the corresponding experimental values for the compounds studied. With a few exceptions, the overall agreement with experiment is most satisfactory. The results on dipole moments and energy levels are also in a good agreement with the experimental data, however these quantities were measured only in the few cases.

    Original languageEnglish
    Pages (from-to)271-275
    Number of pages5
    JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
    Volume55
    Issue number1-2
    Publication statusPublished - Jan 2000

    Keywords

    • DFT
    • Halogen Compounds
    • Isomeric Mössbauer Shifts
    • QCC

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Fingerprint Dive into the research topics of 'Analysis of the quadrupole coupling constants and Mössbauer isomeric shifts in halogen compounds within the Gaussian98 code'. Together they form a unique fingerprint.

  • Cite this