Spin-resolved X-ray absorption near edge structure (XANES) simulation of metmyoglobin |
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| Authors: | S. Della Longa M. Girasole A. Congiu Castellano A. Bianconi A. P. Kovtun A. V. Soldatov |
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| Affiliation: | (1) Dipartimento Medicina Sperimentale, Università dell'Aquila, Via Vetoio, Loc. Coppito II, I-67100 L'Aquila, Italy e-mail: dellalonga@vaxaq.cc.univaq.it, IT;(2) Dipartimento Fisica, Università“La Sapienza” di Roma, and INFM, Un. Roma, I-00185 Roma, Italy, IT;(3) Department Solid State Physics, Rostov State University, 344104 Rostov-on-Don, Russia, RU |
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| Abstract: | Spin resolved multiple scattering (MS) calculations of Fe K-edge X-ray Absorption Near Edge Structure (XANES) of myoglobin are reported for the first time. The observed differences of the Fe K-edge XANES spectra of sperm whale metmyoglobin under spin transition as a function of temperature have been studied. The method allows one to compute separately spin effects and local structural effects. The results show that spin effects are confined in the absorption rising edge in the range 7111–7130 eV, while purely structural effects are dominant in the range 7130–7170 eV. Symmetry changes of the Fe coordination sphere mainly related to its movement towards the heme plane, coupled to an increase of axial asymmetry, can explain the XANES changes observed above 7130 eV without an appreciable change of the Fe-Np distance. Received: 8 October 1997 / Revised version: 10 March 1998 / Accepted: 23 March 1998 |
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| Keywords: | Hemoproteins Synchrotron radiation Multiple scattering |
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