Electronic spectroscopy of UO2(2+), NUO(+) ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
PMID :
Titre :
Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides.
Auteur(s) :
Tecmer, Paweł [Auteur]
Severo Pereira Gomes, Andre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Ekström, Ulf [Auteur]
Visscher, Lucas [Auteur]
Severo Pereira Gomes, Andre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Ekström, Ulf [Auteur]
Visscher, Lucas [Auteur]
Titre de la revue :
Physical Chemistry Chemical Physics
Pagination :
6249-59
Éditeur :
Royal Society of Chemistry
Date de publication :
2011-04-07
ISSN :
1463-9076
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Résumé en anglais : [en]
The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, ...
Lire la suite >The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) and the SAOP model potential have been investigated, as has the relative importance of the adiabatic local density approximation (ALDA) to the exchange-correlation kernel. The vertical excitation energies have been compared with reference data obtained using accurate wave-function theory (WFT) methods.Lire moins >
Lire la suite >The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) and the SAOP model potential have been investigated, as has the relative importance of the adiabatic local density approximation (ALDA) to the exchange-correlation kernel. The vertical excitation energies have been compared with reference data obtained using accurate wave-function theory (WFT) methods.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :
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