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

Hyperfine Interactions

Volumn 181, Issue 1-3, 2008, Pages 75-80

  Lata, K Ramani ^a   Sahoo, N ^b   Dubey, Archana ^c   Scheicher, R H ^d   Badu, S R ^a   Pink, R H ^a   Mahato, Dip N ^a   Schulte, A F ^c   Saha, H P ^c   Maharjan, N B ^a,e   Chow, Lee ^c   Das, T P ^a,c  

^a STATE UNIVERSITY OF NEW YORK   (United States)

^b UNIVERSITY OF TEXAS MD ANDERSON CANCER CENTER   (United States)

^c UNIVERSITY OF CENTRAL FLORIDA   (United States)

^d UPPSALA UNIVERSITY   (Sweden)

^e TRIBHUVAN UNIVERSITY   (Nepal)

Author keywords

Deoxy hemoglobin; Hartree Fock Roothan procedure; M ssbauer data

Indexed keywords

EID: 54849423443     PISSN: 03043843     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10751-008-9692-y     Document Type: Article

References (21)

1. Das, T.P.: Hartree-Fock cluster procedure for study of hyperfine properties of condensed matter systems. In: Kaplan, T.A., Mahanti, S. D. (eds.) Electronic Properties of Solids Using Cluster Methods, pp. 1-28. Plenum, New York (1995)
2. C.C.J. Roothaan 1951 New developments in molecular orbital theory Rev. Mod. Phys. 23 69 89
3. T.A. Kent K. Spartalian G. Lang T. Yonetani C.A. Reed J.P. Collman 1979 High magnetic field Mössbauer studies of deoxymyoglobin, deoxyhemoglobin, and synthetic analogues Biochim. Biophys. Acta 580 245 258
4. T. Kent K. Spartalian G. Lang T. Yonetani 1977 Biochim. Biophys. Acta 490 331 340
5. T.A. Kent G. Spartalian G. Lang 1979 High magnetic field Mössbauer studies of deoxymyoglobin, deoxyhemoglobin, and synthetic analogues: theoretical interpretations J. Chem. Phys. 71 4899 4908
6. M.F. Perutz 1972 Nature of haem-haem interaction Nature (London) 237 495 499
7. G. Fermi M.F. Perutz B. Shaanan 1984 The crystal structure of human deoxyhaemoglobin at 1.74 Å resolution J. Mol. Biol. 175 159 174
8. M.F. Perutz S. Samar Hasnain P.J. Duke J.L. Sessler J.E. Hahn 1982 Stereochemistry of iron in deoxyhaemoglobin Nature (London) 295 535 538
9. P. Eisenberger R.G. Shulman B.M. Kincaid G.S. Brown S. Ogawa 1978 Extended X-ray absorption fine structure determination of iron nitrogen distances in haemoglobin Nature (London) 274 30 34
10. Watson, H.C.: In: Aylett, B.J., Harris, M.M. (eds.) Progress in stereochemistry, vol. 4, pp. 299-333. Butterworth, London (1969)
11. P.J. Hay 1977 Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms J. Chem. Phys. 66 4377 4384
12. P.G. Mezey I.G. Csizmadia 1977 Uniform quality constrained gaussian basis sets Can. J. Chem. 55 1181 1192
13. Watson, R.E., Freeman, A.J.: In: Freeman, A.J., Fraenkel, R.B. (eds.) Hyperfine Interact. Academic, New York (1967)
14. T.P. Das 1979 Hyperfine fields and neutron scattering in ferromagnetic metals Hyperfine Interact. 6 53 62
15. Abragam, A., Bleaney, B.: Electron Paramagnetic Resonance of Transition Ions. Clarendon, Oxford (1970)
16. Das, T.P., Hahn, E.L.: Nuclear Quadrupole Resonance Spectroscopy. Academic, New York (1958)
17. P. Raghavan 1989 Table of nuclear moments At. Data Nucl. Data Tables 42 189 291
18. 57mFe quadrupole moment Phys. Rev. B 65 014425 (5 pages)
19. Goldanskii, V.I., Herber, R.H.: Chemical Applications of Mössbauer Spectroscopy. Academic, New York (1968)
20. 57 enriched deoxygenated myoglobin single crystals Z. Naturforsch. 29B 241 244
21. 2+ ion including many-body effects Phys. Rev. B 16 4794 4804