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Ab initio X-ray absorption spectroscopy study of the solvation structure of Th(IV), U(IV), and Np(IV) in aqueous solution

AuthorsChaboy, Jesús; Díaz-Moreno, Sofía
Issue Date2011
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry A 115(11): 2345-2349 (2011)
AbstractThe 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) L3-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. © 2011 American Chemical Society.
Identifiersdoi: 10.1021/jp1105482
issn: 1089-5639
e-issn: 1520-5215
Appears in Collections:(ICMA) Artículos
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