J. Phys. IV France 7 (1997) C2-631-C2-632
Spin Resolved Multiple Scattering Study on Iron Spin Transition in MetmyoglobinS. Della Longa1, A. Bianconi2, A. Congiu Castellano2, M. Girasole2, A. P. Kovtun3 and A. V. Soldatov3
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
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. . 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