Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: A comparison between wave-function theory and density functional theory

Journal of Chemical Physics

Volumn 127, Issue 21, 2007, Pages

  Ŕal, Florent ^a,b   Vallet, Vaĺrie ^b   Marian, Christel ^c   Wahlgren, Ulf ^a,d  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b UNIV LILLE   (France)

^c HEINRICH HEINE UNIVERSITY   (Germany)

^d ALBANOVA UNIVERSITY CENTER   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRIC EXCITATION; PERTURBATION TECHNIQUES; PHOTOEXCITATION; URANIUM;

ASYMPTOTIC BEHAVIOR; DFTMRCI METHODS; MULTICONFIGURATIONAL PERTURBATION THEORY;

METAL IONS;

EID: 36948998771     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2814157     Document Type: Article

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