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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
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Aryal, M. M. (author)
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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. (author)
- Uppsala universitet,Materialteori
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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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(creator_code:org_t)
- 2008-08-22
- 2007
- English.
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In: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 176:1-3, s. 51-57
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- nuclear quadrupole interactions
- Van der Waals attraction
- Hartree-Fock contribution
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Aryal, M. M.
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Mishra, D. R.
-
Paudyal, D. D.
-
Byahut, S.
-
Maharjan, N. B.
-
Adhikari, N. P.
-
show more...
-
Scheicher, Ralph ...
-
Jeong, Junho
-
Badu, S. R.
-
Pink, R. H.
-
Chow, Lee
-
Das, T. P.
-
show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
- Articles in the publication
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Hyperfine Intera ...
- By the university
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Uppsala University