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First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
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2007 (English)In: Hyperfine Interactions, ISSN 0304-3843, E-ISSN 1572-9540, Vol. 176, no 1-3, 15-20 p.Article in journal, Letter (Refereed) Published
Abstract [en]

The electronic structures and nuclear quadrupole interactions (NQI) of the F-19* (I= 5/2) state of F-19 nucleus in solid BF3 are studied using the first-principles Hartree-Fock-Roothaan procedure including many-body electron correlation effects. The calculated NQI parameters, F-19* quadrupole coupling constant (e(2)qQ) and asymmetry parameter eta, were found to be in satisfactory agreement with experiment for the solid state system, which gives confidence in the reliability of the calculated electronic structures in the solid and hence the factors found to influence the binding of the molecules in the solid. It was found that the intermolecular binding energy primarily arises from Van der Waals (VDW) interactions between the molecules resulting from intermolecular many-body effects, which counteract the repulsive interactions between the molecules arising from one-electron Hartree-Fock (HF) theory.

Place, publisher, year, edition, pages
2007. Vol. 176, no 1-3, 15-20 p.
Keyword [en]
nuclear quadrupole, solid BF3, electronic structures
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-149477DOI: 10.1007/s10751-008-9611-2ISI: 000259462700003OAI: oai:DiVA.org:uu-149477DiVA: diva2:405001
Available from: 2011-03-20 Created: 2011-03-20 Last updated: 2017-12-11Bibliographically approved

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Scheicher, Ralph H.

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