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arXiv · 1008.0567

Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations

G. Veronesi·C. Degli Esposti Boschi·L. Ferrari·G. Venturoli·F. Boscherini·F. D. Vila·J. J. Rehr
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Abstract

We present a comparison between Fe K-edge x-ray absorption spectra of carbonmonoxy-myoglobin and its simulation based on density-functional theory determination of the structure and vibrations and spectral simulation with multiple-scattering theory. An excellent comparison is obtained for the main part of the molecular structure without any structural fitting parameters. The geometry of the CO ligand is reliably determined using a synergic approach to data analysis. The methodology underlying this approach is expected to be especially useful in similar situations in which high-resolution data for structure and vibrations are available.

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G. Veronesi, C. Degli Esposti Boschi, L. Ferrari, G. Venturoli, F. Boscherini, F. D. Vila, J. J. Rehr. 2010-08-03. Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations. https://doi.org/10.1103/physrevb.82.020101

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