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

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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 57mFe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Mössbauer spectroscopy measurements. The 57mFe 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 Mössbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the 57mFe nucleus, is suggested to allow quantitative comparison with our results in the future.

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Authors and Affiliations

  1. Department of Physics, State University of New York at Albany, Albany, NY, 12222, USA

    K. Ramani Lata, S. R. Badu, R. H. Pink, Dip N. Mahato, N. B. Maharjan & T. P. Das

  2. Department of Radiation Physics, University of Texas M.D. Anderson Cancer Center, Houston, TX, 77030, USA

    N. Sahoo

  3. Department of Physics, University of Central Florida, Orlando, FL, 32816, USA

    Archana Dubey, A. F. Schulte, H. P. Saha, Lee Chow & T. P. Das

  4. Condensed Matter Theory Group, Department of Physics and Materials Science, Uppsala University, Box 530, 75121, Uppsala, Sweden

    R. H. Scheicher

  5. Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal

    N. B. Maharjan

Authors
  1. K. Ramani Lata
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  2. N. Sahoo
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  3. Archana Dubey
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  4. R. H. Scheicher
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  5. S. R. Badu
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  6. R. H. Pink
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  7. Dip N. Mahato
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  8. A. F. Schulte
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  9. H. P. Saha
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  10. N. B. Maharjan
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  11. Lee Chow
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  12. T. P. Das
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Correspondence to T. P. Das.

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Lata, K.R., Sahoo, N., Dubey, A. et al. Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure. Hyperfine Interact 181, 75–80 (2008). https://doi.org/10.1007/s10751-008-9692-y

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