Density Functional Theory Studies of Bonding in Complexes H3N–XY of Ammonia and Dihalogen Molecules: A Comparison with Experimental Results from Rotational Spectroscopy

O. Kh Poleshchuk, A. C. Legon

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    The electron density and nuclear quadrupole coupling constants (NQCC) of the H3N-XY (n aσ type in Mulliken notation) complexes, (X, Y = F, Cl, Br and I), are analyzed with the aid of density functional calculations. To demonstrate the quality of the calculations, various bond lengths and NQCCs obtained by using the hybrid Becke-Lee-Perdew-Yang functional are compared with the corresponding experimental values determined from rotational spectroscopy. An analysis of the NQCC values and various quantities derived from the natural bond orbital approach reveals that the molecular interaction is mainly electrostatic, with probably only a small extent of intermolecular electric charge redistribution on complex formation.

    Original languageEnglish
    Pages (from-to)537-543
    Number of pages7
    JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
    Issue number6-7
    Publication statusPublished - 1 Jan 2002



    • complexes
    • DFT
    • n aσ
    • Quadrupole Coupling Constants

    ASJC Scopus subject areas

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

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