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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

DOI: 10.1021/jp1105482 DOI Help

Authors: Jesus Chaboy (University of Zaragoza) , Sofia Diaz-moreno (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Physical Chemistry A , VOL 115 (11) , PAGES 2345-2349

State: Published (Approved)
Published: January 2011

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.

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Added On: 04/04/2011 10:58

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