Hydration numbers of pentavalent and hexavalent uranyl, neptunyl, and plutonyl
作者： S Tsushima , A Suzuki
DOI: 10.1016/S0166-1280(00)00526-1
关键词:
摘要: Hydration numbers of the pentavalent and hexavalent actinyls (U, Np, Pu) have been studied using ab initio Hartree‐ Fock method including effective core potentials. The calculations were carried out inclusive primary secondary hydration spheres dissociation energy was used to discuss most stable structure. results suggest that number na 5 is for we studied. result neptunyl(V) in conflict with previous Hartree‐Fock calculation, which only included sphere. It concluded sphere quite important studying actinyls. atomic bond lengths hydrated uranyl(VI) obtained by MP2 level calculation gave good agreement experimental results. q 2000 Elsevier Science B.V. All rights reserved.
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