Theory of electronic structure and nuclear quadrupole interactions in the BF3-NH3 complex and methyl derivatives
2007 (English)In: Hyperfine Interactions, ISSN 0304-3843, E-ISSN 1572-9540, Vol. 176, no 1-3, 39-44 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2007. Vol. 176, no 1-3, 39-44 p.
electronic structure, nuclear quadrupole interactions, BF3-NH3 complex
IdentifiersURN: urn:nbn:se:uu:diva-149478DOI: 10.1007/s10751-008-9636-6ISI: 000259462700007OAI: oai:DiVA.org:uu-149478DiVA: diva2:405002
Conference Information: 14th International Conference on Hyperfine Interactions/18th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2007) Igauza Falls, ARGENTINA, AUG 05-10, 20072011-03-202011-03-202012-03-29Bibliographically approved