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 BF3–NH3 complex and methyl derivatives BF3NHx(CH3)3−x for which we have studied the electronic structures, binding energies, and 19F* (I = 5/2) nuclear quadrupole interactions using the first-principles Hartree–Fock–Roothaan procedure combined with electron correlation effects. Our results for the 19F* 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.
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Pink, R.H., Dubey, A., Mahato, D.N. et al. Theory of electronic structure and nuclear quadrupole interactions in the BF3–NH3 complex and methyl derivatives. Hyperfine Interact 176, 39–44 (2007). https://doi.org/10.1007/s10751-008-9636-6
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DOI: https://doi.org/10.1007/s10751-008-9636-6