Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
1 PublicationHydration and water exchange mechanism of the UO22+ ion revisited: The validity of the "n+1" model
Tsushima, S.
Abstract
Hydration and water exchange mechanism of the UO22+ ion was studied by the B3LYP calculations. Relative Gibbs energies in aqueous phase of the 4-, 5-, and 6-fold uranyl(VI) hydrates were compared. A model with a complete first hydration shell and one water in the second shell was used (which is called "n+1" model) to compare the energy of the UO22+ ion with different hydration number. The "n+1" model tends to overestimate the overall stability of the complex, and this type of model should be carefully used for the determination of the coordination number or the coordination mode such as unidentate or bidentate. A stable 5-fold uranyl(VI) hydrate go through a very rapid water exchange process via an associative (A-) mechanism keeping the 5-fold uranyl(VI) being dominant species.
-
Journal of Physical Chemistry A 111(2007)18, 3613-3617
DOI: 10.1021/jp070433p
Cited 33 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-9749
Years: 2023 2022 2021 2020 2019 2018 2017 2016 2015