title: Mechanism of water exchange in aqueous uranyl(VI) ion. A density functional molecular dynamics study.
abstract: Constrained Car-Parrinello molecular dynamics simulations and thermodynamic integration have been performed for an associative pathway of water exchange between aqueous [UO2(OH2)5]2+ and bulk water. The simulated free energy of activation for this process, 6.7 kcal mol(-1), is significantly lower than that computed for a purely dissociative mechanism, 10.8 kcal mol(-1). Because the transient hexahydrate is indicated to have no chemically significant lifetime, the exchange mechanism can be classified as associative interchange.
authors: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany. buehl@ mpi-muelheim.mpg.de
authors: Michael
authors: M
authors: Bühl
authors: Hendrik
authors: H
authors: Kabrede