Muffin-tin potentials in EXAFS analysis.

Muffin-tin potentials are the standard tool for calculating the potential surface of a cluster of atoms for use in the analysis of extended X-ray absorption fine-structure (EXAFS) data. The set of Cartesian coordinates used to define the positions of atoms in the cluster and to calculate the muffin-tin potentials is commonly also used to enumerate the scattering paths used in the EXAFS data analysis. In this paper, it is shown that these muffin-tin potentials are sufficiently robust to be used to examine quantitatively contributions to the EXAFS data from scattering geometries not represented in the original cluster.