Theory of electronic structure and nuclear quadrupole interactions in the BF(3)-NH(3) complex and methyl derivatives
Abbreviated Journal Title
electronic structure; nuclear quadrupole interactions; BF(3)-NH(3); complex; Physics, Atomic, Molecular & Chemical; Physics, Condensed Matter; Physics, Nuclear
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.
Article; Proceedings Paper
"Theory of electronic structure and nuclear quadrupole interactions in the BF(3)-NH(3) complex and methyl derivatives" (2007). Faculty Bibliography 2000s. 7532.