title: Geometrical structure of yttrium and metal-bromine complexes in solution: limitations of extended X-ray absorption fine structure analysis (EXAFS).
abstract: An extensive study on the appearance of multi-electron features in the X-ray absorption spectra of several yttrium(III)-based compounds has been performed. The existence of a multi-electron transition of non-negligible intensity within the extended X-ray absorption fine structure (EXAFS) region of the Y K-edge spectra has been proven. The impact of such features in the EXAFS analysis is made evident for aqueous solutions of YBr3 x 6H2O in liquid and glassy states in the concentration range 0.005-2.0 M, in which this transition induces an overestimation in the coordination numbers derived from EXAFS. We have performed theoretical computation of cross-sections for the double-electron processes at the K-edge of both Y and Br. These computations have been applied to the experimental EXAFS K-edge spectra of both Y and Br in several solids and in aqueous solutions. While in the case of Y K-edge spectra the presence of such multi-electron transitions was seen to seriously affect the standard EXAFS analysis, its influence in the case of Br K-edge spectra was determined to be negligible.
authors: Instituto de Ciencia de Materiales de Aragón, CSIC-Universidad de Zaragoza, Spain. jchaboy@posta.unizar.es
authors: J
authors: J
authors: Chaboy
authors: Muñoz-Páez
authors: S
authors: S
authors: Díaz-Moreno