Hartree - Fock study of the Heme Unit of deoxy-hemoglobin for Hyperfine Interactions and Vibrational Properties.

ORAL

Abstract

The electronic structure of the Heme Unit of deoxy- Hemoglobin has been studied by the Hartree- Fock - Roothaan procedure for understanding the hyperfine interaction properties of the $^{57m}$Fe nucleus and vibrational properties associated with Fe and proximal imidazole. Results will be presented for the $^{57m}$Fe nucleus, including the isomer shift in Mossbauer spectroscopy, magnetic hyperfine and nuclear quadrupole interactions and for the Fe-N$_{\varepsilon }$ vibrational frequency. Comparisons will be made with available experimental data and possible further investigations will be discussed.

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Authors

  • T.P. Das

    • SUNY Albany

  • K. Ramani Lata

    • SUNY Albany

  • R.H. Pink

    • SUNY Albany

  • Dip N. Mahato

    • SUNY Albany

  • Archana Dubey

    • UCF, Orlando

  • H.P. Saha

    • UCF, Orlando

  • A.F. Schulte

    • UCF, Orlando

  • Lee Chow

    • UCF, Orlando

  • R.H. Scheicher

    • MTU, Houghton

  • N.B. Maharjan

    • Tribhuvan University, Nepal

  • N. Sahu

    • U.T.M.D Anderson Cancer Center, Houston