The sensitivity of polarized Fe K‐edge XANES spectra to Fe‐C‐O geometry is investigated in carbonmonoxy‐myoglobin (MbCO) using first‐principles non “muffin‐tin” calculations. Structures issued from the Protein Data Bank (PDB) are optimized using Car‐Parrinello dynamics and compared to experiment through simulations of X‐ray absorption spectra. In order to understand the origin of the spectral features, trial structures are also considered. This paper shows that the combination of simulations of both pre‐edge and near‐edge regions allows a quantitative description of the iron environment in MbCO.

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