Author/Authors :
L.A. and Blaudeau، نويسنده , , Jean-Philippe and Zygmunt، نويسنده , , Stan A and Curtiss، نويسنده , , Lary A and Reed، نويسنده , , Donald T and Bursten، نويسنده , , Bruce E، نويسنده ,
Abstract :
The solvation of the Pu3+ ion in water was investigated using relativistic density functional theory including generalized gradient corrections. Binding energies and optimized geometries for different coordination numbers of water molecules [Pu(H2O)n3+, n=6, 8, 9, 10, 12] around the ion were calculated. The results indicate that the first solvation shell of Pu3+ is likely to contain eight or possibly nine waters with a Pu–O bond length of 2.51–2.55 Å. The theoretical results are compared with two recent EXAFS experiments on the Pu3+ aqueous system.
