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The Water Exchange Mechanism in the First ...
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Document type :
Article dans une revue scientifique
DOI :
10.1021/ic9017689
Title :
The Water Exchange Mechanism in the First Excited State of Hydrated Uranyl(VI)
Author(s) :
Wåhlin, Pernilla [Auteur]
Vallet, Valérie [Auteur] refId
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Wahlgren, Ulf [Auteur]
Nordic Institute for Theoretical Physics [NORDITA]
Grenthe, Ingmar [Auteur]
Journal title :
Inorganic Chemistry
Pages :
11310
Publisher :
American Chemical Society
Publication date :
2009-10-30
ISSN :
0020-1669
English keyword(s) :
actinide
ab initio
uranyl
water exchange
HAL domain(s) :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
English abstract : [en]
The water exchange mechanism of the uranyl(VI) aquo ion in the luminescent state, <sup>3</sup>Δ<sub>g</sub> in the spin-orbit free nomenclature, has been investigated using quantum chemical methods and compared to the ...
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The water exchange mechanism of the uranyl(VI) aquo ion in the luminescent state, <sup>3</sup>Δ<sub>g</sub> in the spin-orbit free nomenclature, has been investigated using quantum chemical methods and compared to the corresponding reaction in the electronic ground state. The reaction mechanism was studied by calculation of the enthalpy of reaction of the A and D intermediates relative to the reactant, using a penta-aquo ion model with one additional water molecule in the second hydration sphere. The reaction barriers around the intermediates are low and they are therefore a good approximation for the activation enthalpy. The energy of the D-intermediate is significantly larger than that of the A-intermediate both in the luminescent and ground states, suggesting that the water exchange is the same in both states. This suggestion is supported by the experimental rate constants for luminescence decay and water exchange in the electronic ground state that are 0.5x10<sup>6</sup> s<sup>-1</sup> and 1.3x10<sup>6</sup> s<sup>-1</sup>, respectively.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Comment :
4 pages
Collections :
  • Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523
Source :
Harvested from HAL
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