Relativistic density functional investigation of Pu(H{sub 2}O){sub n}{sup 3+} clusters.

Journal Article · Thu Dec 31 23:00:00 EST 1998 · Chem. Phys. Lett.

DOI:https://doi.org/10.1016/S0009-2614(99)00784-8· OSTI ID:942484

Blaudeau, J -P; Zygmunt, S A; Curtiss, L A; Reed, D T; Bursten, B E

The solvation of the Pu{sup 3+} 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(H{sub 2}O){sub n}{sup 3+}, n=6, 8, 9, 10, 12] around the ion were calculated. The results indicate that the first solvation shell of Pu{sup 3+} 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 EXAFS experiments on the Pu{sup 3+} aqueous system.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: SC; LDRD
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 942484
• Report Number(s): ANL/CHM/JA-31920
• Journal Information: Chem. Phys. Lett., Journal Name: Chem. Phys. Lett. Journal Issue: 1999 Vol. 310; ISSN CHPLBC; ISSN 0009-2614
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
AQUEOUS SOLUTIONS
BINDING ENERGY
BOND LENGTHS
COORDINATION NUMBER
DENSITY FUNCTIONAL METHOD
PLUTONIUM IONS
SOLVATION