Hydration of UO₂²⁺ and PuO₂²⁺

TL;DRAbstract

We study the hydration of the actinyl cations, uranyl UO22+ and plutonyl PuO22+, by performing Kohn−Sham Density Functional Theory calculations using a new quantum chemistry codeMAGIC. The calculations have been performed on the separate uranyl and plutonyl species, and on the complexes AcO22+·nH2O (Ac = U, Pu and n = 4, 5, and 6), in the gas and aqueous phases. The liquid-state environmental effects are included via a simple cavity model and by using the self-consistent reaction field method. The calculations find that the solvent effects are crucial. By this, we mean that a simple cavity model, alone, will be incapable of giving insight into the chemical behavior of such molecules. The short-ranged interactions between the actinyls and their closest water molecules are very strong and involve an appreciable amount of charge transfer, an effect that cannot be included in cavity models. The actinyls form strongly bound complexes with the surrounding water molecules, with n = 5 being th

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