title: Ab initio X-ray absorption spectroscopy study of the solvation structure of Th(IV), U(IV), and Np(IV) in aqueous solution.
abstract: The coordination structures of U(IV), Np(IV), and Th(IV) in aqueous solution have been determined by studying the X-ray absorption near edge structure (XANES) of the actinide (An) L(3)-edge absorption spectra. The high sensitivity of XANES to the bonding geometry provides an unambiguous determination of the coordination polyhedron. On the basis of the comparison of ab initio computations with the experimental data we conclude that the hydration sphere of the three An(IV) aqua-ions studied is best modeled by 9 water molecules forming a tricapped trigonal prism.
authors.affiliation: Instituto de Ciencia de Materiales de Aragón, Consejo Superior de Investigaciones Científicas, CSIC-Universidad de Zaragoza, 50009 Zaragoza, Spain.
authors.forename: Jesús
authors.initials: J
authors.lastname: Chaboy
authors.forename: Sofía
authors.initials: S
authors.lastname: Díaz-Moreno