| Issue |
J. Phys. IV France
Volume 7, Number C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
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|---|---|---|
| Page(s) | C2-631 - C2-632 | |
| DOI | https://doi.org/10.1051/jp4/1997123 | |
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
J. Phys. IV France 7 (1997) C2-631-C2-632
DOI: 10.1051/jp4/1997123
1 Dip. Medicina Sperimentale, Università dell Aquila, 67100, Italy
2 Dip. di Fisica, Università di Roma "La Sapienza", 00185, Italy
3 Department of Solid State Physics, Rostov State University, 344104 Rostov-on-Don, Russia
© EDP Sciences 1997
J. Phys. IV France 7 (1997) C2-631-C2-632
DOI: 10.1051/jp4/1997123
Spin Resolved Multiple Scattering Study on Iron Spin Transition in Metmyoglobin
S. Della Longa1, A. Bianconi2, A. Congiu Castellano2, M. Girasole2, A. P. Kovtun3 and A. V. Soldatov31 Dip. Medicina Sperimentale, Università dell Aquila, 67100, Italy
2 Dip. di Fisica, Università di Roma "La Sapienza", 00185, Italy
3 Department of Solid State Physics, Rostov State University, 344104 Rostov-on-Don, Russia
Abstract
Self-consistent spin polarized calculations of the electronic structure of a Fe-heme complex have been performed.
The resulting electron wave function has been used to simulate the Fe K-edge XANES of the high spin and low spin Fe states
in Fe(III)-metmyoglobin reported by Oyanagi et al. [1]. By including the Fe-heme out-of-plane movement we reproduce the
experimental changes, following the low spin -> high spin transition; the ideal, simple rearrengement of d-electrons (computed
without structural changes) contributes to the low energy spectral variations.
© EDP Sciences 1997