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

K. Ramani Lata; N. Sahoo; Archana Dubey; R. H. Scheicher; S. R. Badu; R. H. Pink; Dip N. Mahato; A. F. Schulte; H. P. Saha; N. B. Maharjan; Lee Chow; T. P. Das

doi:10.1007/s10751-008-9692-y

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

K. Ramani Lata, N. Sahoo, Archana Dubey, R. H. Scheicher, S. R. Badu, R. H. Pink, Dip N. Mahato, A. F. Schulte, H. P. Saha, N. B. Maharjan, Lee Chow, T. P. Das

Radiation Physics

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2 Scopus citations

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.

Original language	English (US)
Pages (from-to)	75-80
Number of pages	6
Journal	Hyperfine Interactions
Volume	181
Issue number	1-3
DOIs	https://doi.org/10.1007/s10751-008-9692-y
State	Published - Jan 2008

Keywords

Deoxy hemoglobin
Hartree-Fock-Roothan procedure
Mössbauer data

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Nuclear and High Energy Physics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/s10751-008-9692-y

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Lata, K. R., Sahoo, N., Dubey, A., Scheicher, R. H., Badu, S. R., Pink, R. H., Mahato, D. N., Schulte, A. F., Saha, H. P., Maharjan, N. B., Chow, L., & Das, T. P. (2008). Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure. Hyperfine Interactions, 181(1-3), 75-80. https://doi.org/10.1007/s10751-008-9692-y

Lata, KR, Sahoo, N, Dubey, A, Scheicher, RH, Badu, SR, Pink, RH, Mahato, DN, Schulte, AF, Saha, HP, Maharjan, NB, Chow, L & Das, TP 2008, 'Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure', Hyperfine Interactions, vol. 181, no. 1-3, pp. 75-80. https://doi.org/10.1007/s10751-008-9692-y

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

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 M{\"o}ssbauer 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 M{\"o}ssbauer 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.",

keywords = "Deoxy hemoglobin, Hartree-Fock-Roothan procedure, M{\"o}ssbauer data",

author = "Lata, {K. Ramani} and N. Sahoo and Archana Dubey and Scheicher, {R. H.} and Badu, {S. R.} and Pink, {R. H.} and Mahato, {Dip N.} and Schulte, {A. F.} and Saha, {H. P.} and Maharjan, {N. B.} and Lee Chow and Das, {T. P.}",

year = "2008",

month = jan,

doi = "10.1007/s10751-008-9692-y",

language = "English (US)",

volume = "181",

pages = "75--80",

journal = "Hyperfine Interactions",

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AU - Lata, K. Ramani

AU - Sahoo, N.

AU - Dubey, Archana

AU - Scheicher, R. H.

AU - Badu, S. R.

AU - Pink, R. H.

AU - Mahato, Dip N.

AU - Schulte, A. F.

AU - Saha, H. P.

AU - Maharjan, N. B.

AU - Chow, Lee

AU - Das, T. P.

PY - 2008/1

Y1 - 2008/1

N2 - 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.

AB - 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.

KW - Deoxy hemoglobin

KW - Hartree-Fock-Roothan procedure

KW - Mössbauer data

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EP - 80

JO - Hyperfine Interactions

JF - Hyperfine Interactions

IS - 1-3

ER -

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

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