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Understanding of nu...
Understanding of nuclear quadrupole interactions of Cl-35, Br-79 and I-129 and binding energies of solid halogens at first-principles level
- Article/chapterEnglish2007
Publisher, publication year, extent ...
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2008-08-22
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Springer Science and Business Media LLC,2007
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:uu-149487
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-149487URI
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https://doi.org/10.1007/s10751-008-9633-9DOI
Supplementary language notes
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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This paper deals with the understanding at a first-principles level of the nuclear quadrupole interaction (NQI) parameters of solid chlorine, bromine and iodine as well as the intermolecular binding of these molecules in the solid. The electronic structure investigations that we have carried out to study these properties of the solid halogens are based on the Hartree-Fock Cluster approach using the Roothaan variational procedure with electron correlation effects included using many-body perturbation theory with the empty orbitals used in the perturbation theory investigations for the excited states. The results of our investigations provide good agreement with the measured NQI parameters primarily from the Hartree-Fock one electron wave-functions with many-body effects making minor contributions. The binding (dissociation) energies for the molecules with the solid state environment on the other hand arises from intermolecular many body effects identified as the Van der Waals attraction with one-electron Hartree-Fock contribution being repulsive in nature.
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Mishra, D. R.
(author)
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Paudyal, D. D.
(author)
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Byahut, S.
(author)
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Maharjan, N. B.
(author)
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Adhikari, N. P.
(author)
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Scheicher, Ralph H.Uppsala universitet,Materialteori(Swepub:uu)rasch109
(author)
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Jeong, Junho
(author)
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Badu, S. R.
(author)
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Pink, R. H.
(author)
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Chow, Lee
(author)
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Das, T. P.
(author)
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Uppsala universitetMaterialteori
(creator_code:org_t)
Related titles
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In:Hyperfine Interactions: Springer Science and Business Media LLC176:1-3, s. 51-570304-38431572-9540
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Aryal, M. M.
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Mishra, D. R.
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Paudyal, D. D.
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Byahut, S.
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Maharjan, N. B.
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Adhikari, N. P.
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Scheicher, Ralph ...
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Jeong, Junho
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Badu, S. R.
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Pink, R. H.
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Chow, Lee
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Das, T. P.
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- NATURAL SCIENCES
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NATURAL SCIENCES
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Hyperfine Intera ...
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Uppsala University