| 1. |
- Lata, K. Ramani, et al.
(författare)
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Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure
- 2008
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Ingår i: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 181:1-3, s. 75-80
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the Fe-57m isomer shift and asymmetry parameter are in very good agreement with the values obtained from Mossbauer spectroscopy measurements. The Fe-57m nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Mossbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the Fe-57m nucleus, is suggested to allow quantitative comparison with our results in the future.
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| 2. |
- Aryal, M. M., et al.
(författare)
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Understanding of nuclear quadrupole interactions of Cl-35, Br-79 and I-129 and binding energies of solid halogens at first-principles level
- 2007
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Ingår i: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 176:1-3, s. 51-57
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Tidskriftsartikel (refereegranskat)abstract
- 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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| 3. |
- Jeong, Junho, et al.
(författare)
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First-principles study of location of Er3+ ion-relationship to understanding of hyperfine interactions in the optoelectronic erbium-silicon system
- 2007
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Ingår i: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 178:1-3, s. 51-56
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Tidskriftsartikel (refereegranskat)abstract
- The importance of hyperfine interactions in the Erbium-Silicon system is underscored by our first-principles Hartree-Fock Cluster investigations on the location of Erbium in Silicon. Our theoretical studies show that both substitutional and tetrahedral interstitial sites are stable for Er3+ ion with the latter having a larger binding energy. This conclusion is not completely supported by channeling experiments. It is suggested that Mossbauer measurements on Er-166 isotope would be valuable to compare experimental results with theoretical predictions of the hyperfine interactions of both magnetic and quadrupolar types to provide additional information about the location of Er3+.
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