SPIN-RESOLVED MULTIPLE-SCATTERING STUDY ON IRON SPIN TRANSITION IN METMYOGLOBIN

Self-consistent spin polarized calculations of the electronic structur e of a Fe-heme complex have been performed. The resulting electron wav e function has been used to simulate the Fe K-edge XANES of the high s pin 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 reprodu ce the experimental changes, following the low spin --> high spin tran sition; the ideal, simple rearrengement of d-electrons (computed witho ut structural changes) contributes to the low energy spectral variatio ns.