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  • Lata, K. Ramani (author)

Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure

  • Article/chapterEnglish2008

Publisher, publication year, extent ...

  • 2008-08-21
  • Springer Science and Business Media LLC,2008
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:uu-107113
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-107113URI
  • https://doi.org/10.1007/s10751-008-9692-yDOI

Supplementary language notes

  • Language:English
  • Summary in:English

Part of subdatabase

Classification

  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • 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.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Sahoo, N. (author)
  • Dubey, Archana (author)
  • Scheicher, Ralph H.Uppsala universitet,Kondenserade materiens teori (Fysik IV)(Swepub:uu)rasch109 (author)
  • Badu, S. R. (author)
  • Pink, R. H. (author)
  • Mahato, Dip N. (author)
  • Schulte, A. F. (author)
  • Saha, H. P. (author)
  • Maharjan, N. B. (author)
  • Chow, Lee (author)
  • Das, T. P. (author)
  • Uppsala universitetKondenserade materiens teori (Fysik IV) (creator_code:org_t)

Related titles

  • In:Hyperfine Interactions: Springer Science and Business Media LLC181:1-3, s. 75-800304-38431572-9540

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