Multiple solutions in data fitting: a trap in EXAFS structural analysis and some ideas to avoid it.

Research paper by A A Michalowicz, G G Vlaic

Indexed on: 12 May '06Published on: 12 May '06Published in: Journal of Synchrotron Radiation


A possible source of error on interatomic distance determination in EXAFS multishell data analysis is described on the basis of fitting a simulated signal for a cluster of Rh atoms with an interaction of O atoms; a fit of an experimental signal is also presented. The origin of this type of mistake is briefly discussed.