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.Comment: 13 pages, 3 figure
