Hydration numbers of pentavalent and hexavalent uranyl, neptunyl, and plutonyl

被引：64

作者：

Tsushima, S ^{[1
]}

Suzuki, A ^{[1
]}

机构：

[1] Univ Tokyo, Sch Engn, Dept Quantum Engn & Syst Sci, Tokyo 1138656, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 529卷

关键词：

uranyl; neptunyl; plutonyl; hydration; hydration number;

D O I：

10.1016/S0166-1280(00)00526-1

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：

Hydration numbers of the pentavalent and hexavalent actinyls (U, Np, and Pu) have been studied using the ab initio Hartree-Fock method including the effective core potentials. The calculations were carried out inclusive of the primary and the secondary hydration spheres and the dissociation energy was used to discuss the most stable structure.. The results suggest that the hydration number n = 5 is the most stable for the actinyls we have studied. The result for neptunyl(V) was in conflict with the previous Hartree-Fock calculation, which only included the primary hydration sphere. It was concluded that the secondary hydration sphere is quite important in studying the hydration numbers of the actinyls. The atomic bond lengths of hydrated uranyl(VI) and neptunyl(V) obtained by the MP2 level calculation gave good agreement with experimental results. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：21 / 25

页数：5

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