First principles study of nuclear quadrupole interactions in the molecular solid BF(3) and the nature of binding between the molecules

    Authors

    D. N. Mahato; R. H. Pink; S. R. Badu; R. H. Scheicher; A. Dubey; H. P. Saha; L. Chow; M. K. Mahanti; M. B. Huang;T. P. Das

    Comments

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    Abbreviated Journal Title

    Hyperfine Interact.

    Keywords

    nuclear quadrupole; solid BF(3); electronic structures; Physics, Atomic, Molecular & Chemical; Physics, Condensed Matter; Physics, Nuclear

    Abstract

    The electronic structures and nuclear quadrupole interactions (NQI) of the (19)F* (I= 5/2) state of (19)F nucleus in solid BF(3) are studied using the first-principles Hartree-Fock-Roothaan procedure including many-body electron correlation effects. The calculated NQI parameters, (19)F* quadrupole coupling constant (e(2)qQ) and asymmetry parameter eta, were found to be in satisfactory agreement with experiment for the solid state system, which gives confidence in the reliability of the calculated electronic structures in the solid and hence the factors found to influence the binding of the molecules in the solid. It was found that the intermolecular binding energy primarily arises from Van der Waals (VDW) interactions between the molecules resulting from intermolecular many-body effects, which counteract the repulsive interactions between the molecules arising from one-electron Hartree-Fock (HF) theory.

    Journal Title

    Hyperfine Interactions

    Volume

    176

    Issue/Number

    1-3

    Publication Date

    1-1-2007

    Document Type

    Article; Proceedings Paper

    Language

    English

    First Page

    15

    Last Page

    20

    WOS Identifier

    WOS:000259462700003

    ISSN

    0304-3843

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