Title

Theory Of Electronic Structure And Nuclear Quadrupole Interactions In The Bf3-Nh3 Complex And Methyl Derivatives

Keywords

BF -NH complex 3 3; Electronic structure; Nuclear quadrupole interactions

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-NH 3 complex and methyl derivatives BF3NHx(CH 3)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 (e2 qQ/h) in units of MHz compare well with experiment. Trends in the binding energies and NQI parameters between the complexes are discussed. © 2008 Springer Science+Business Media B.V.

Publication Date

4-1-2007

Publication Title

Hyperfine Interactions

Volume

176

Issue

1-3

Number of Pages

39-44

Document Type

Article; Proceedings Paper

Personal Identifier

scopus

DOI Link

https://doi.org/10.1007/s10751-008-9636-6

Socpus ID

52349119774 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/52349119774

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