Theory of electronic structure and nuclear quadrupole interactions in the BF(3)-NH(3) complex and methyl derivatives

    Authors

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

    Comments

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    Abbreviated Journal Title

    Hyperfine Interact.

    Keywords

    electronic structure; nuclear quadrupole interactions; BF(3)-NH(3); complex; Physics, Atomic, Molecular & Chemical; Physics, Condensed Matter; Physics, Nuclear

    Abstract

    Magnetic Hyperfine and Nuclear Quadrupole Interactions (HFI and NQI) are now important tools for characterization of systems of interest in materials research and industry. Boron-Trifluoride is an inorganic compound that is very important in this respect as a catalyst in chemical physics research and industry, forming complexes in the process with compounds like ammonia, water and methyl alcohol. The present paper deals with the BF(3)-NH(3) complex and methyl derivatives BF(3)NH(x)(CH(3))(3-x) for which we have studied the electronic structures, binding energies, and (19)F* (I=5/2) nuclear quadrupole interactions using the first-principles Hartree-Fock-Roothaan procedure combined with electron correlation effects. Our results for the (19)F* nuclear quadrupole coupling constant (e(2)qQ/h) in units of MHz compare well with experiment. Trends in the binding energies and NQI parameters between the complexes are discussed.

    Journal Title

    Hyperfine Interactions

    Volume

    176

    Issue/Number

    1-3

    Publication Date

    1-1-2007

    Document Type

    Article; Proceedings Paper

    Language

    English

    First Page

    39

    Last Page

    44

    WOS Identifier

    WOS:000259462700007

    ISSN

    0304-3843

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