Relativistic density functional investigation of Pu(H2O)n3+ clusters

被引:25
作者
Blaudeau, JP
Zygmunt, SA
Curtiss, LA
Reed, DT
Bursten, BE
机构
[1] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA
[2] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA
[3] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA
[4] Valparaiso Univ, Dept Phys & Astron, Valparaiso, IN 46383 USA
[5] Argonne Natl Lab, Div Chem Technol, Argonne, IL 60439 USA
关键词
D O I
10.1016/S0009-2614(99)00784-8
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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(H-2,O)(n)(3+) , n = 6, 8, 9, 10, 12] around the ion were 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 EXAFS experiments on the Pu3+ aqueous system. (C) 1999 Published by Elsevier Science B.V. All rights reserved.
引用
收藏
页码:347 / 354
页数:8
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