Theory of electronic structure and nuclear quadrupole interactions in the BF3-NH3 complex and methyl derivatives

• 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 BF3-NH3 complex and methyl derivatives BF3NHx(CH3)(3-x) for which we have studied the electronic structures, binding energies, and F-19* (I=5/2) nuclear quadrupole interactions using the first-principles Hartree-Fock-Roothaan procedure combined with electron correlation effects. Our results for the F-19* 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

electronic structure

nuclear quadrupole interactions

BF3-NH3 complex

Physics

Fysik

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