Title :

Unraveling the structure and the excited state dynamics of the aqueous cerium(III) ion by combined experimental and theoretical approaches

Author(s) :

Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Janicki, Rafał [Auteur]
Lindqvist-Reis, Patric [Auteur]
Institut für Nukleare Entsorgung [INE]

Conference title :

46èmes Journées des Actinides (46th JdA)

City :

Alpes d'Huez

Country :

France

Start date of the conference :

2016-03-16

Publication date :

2016-03-16

HAL domain(s) :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

Among the heavy ions, the Ce(III) ion, considered as a homologue of trivalent actinide ions, has interesting spectroscopic properties. A striking feature concerns the origin of the large red-shift in the luminescence ...
Show more >Among the heavy ions, the Ce(III) ion, considered as a homologue of trivalent actinide ions, has interesting spectroscopic properties. A striking feature concerns the origin of the large red-shift in the luminescence spectrum in solution (357 nm) but not observed in crystal(312-330 nm). In the present work, we tried to find out a correlation between structural and spectroscopic properties of different cerium(III) hydrates, such as [Ce(H2O)n]3+ (n=8,9), [Ce(H2O)7Clm]3-m+ (m=1,2) and [Ce(H2O)6Cl2]+. The experimental results were supported by accurate quantum chemical electronic structure calculations on representative cluster models, extending thus the work of Kotzian and Rösch.1 This complementary approach enabled us to explore the potential energy landscape of the photo-dissociation reaction of a water molecule within the [Ce(H2O)9]3+* cation in the excited state, supposed to be responsible of the large red-shift. References[1] Kotzian, M.; Rösch, N. J. Phys. Chem. 1991, 96, 7288–7293.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL