Relativistic density functional investigation of Pu(H2O)(n)(3+) clusters

The solvation of the Pu3+ ion in water was investigated using relativistic density functional theory including generalized gradient corrections. Bindi ng energies and optimized geometries for different coordination numbers of water molecules [Pu(H-2,O)(n)(3+) , n = 6, 8, 9, 10, 12] around the ion wer e calculated. The results indicate that the Fast solvation shell of PU3+ is likely to contain eight or possibly nine waters with a Pu-O bond length of 2.51-2.55 Angstrom. The theoretical results are compared with two recent E XAFS experiments on the Pu3+ aqueous system. (C) 1999 Published by Elsevier Science B.V. All rights reserved.