Reverse Monte Carlo refinement of molecular and condensed systems by x-ray absorption spectroscopy RID A-3621-2008

We have developed a successful method for structural refinement, based on the reverse Monte Carlo (RMC) algorithm, that can be applied simultaneously to diffraction and x-ray absorption (XAS) data. The method is designed to study molecular and condensed systems incorporating all of the advances related to the application of modern multiple-scattering (MS) codes and the n-body expansion for XAS data-analysis (GNXAS). Convergence properties and the dependence of the structural model upon specific features of the XAS spectra and calculation parameters are discussed. Limitations and advances of the method are elucidated in the light of the structural sensitivity of the XAS technique