Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY

Chemical Physics

Volumn 302, Issue 1-3, 2004, Pages 1-11

  Clavaguéra Sarrio, Carine ^a,c   Ismail, Nina ^a   Marsden, Colin J ^a   Bégué, Didier ^b   Pouchan, Claude ^b  

^a European Theoretical Spectroscopy Facility   (France)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^c CEA SACLAY   (France)

Author keywords

Actinide chemistry; Density functional theory; Spin orbit coupling; Vibrational anharmonicity; Vibrational spectra

Indexed keywords

INERT GAS; URANIUM DERIVATIVE;

ARTICLE; ATOM; CALCULATION; DENSITY FUNCTIONAL THEORY; INFRARED RADIATION; INTERMETHOD COMPARISON; MATHEMATICAL COMPUTING; PREDICTION; VIBRATION;

EID: 2942744722     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.03.011     Document Type: Article

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