Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies

Journal of Chemical Physics

Volumn 121, Issue 11, 2004, Pages 5312-5321

  Clavaguéra Sarrio, Carine ^a,d   Vallet, Valérie ^b,c   Maynau, Daniel ^a   Marsden, Colin J ^a  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^c UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^d CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NITRIDES; OXIDATION; PERTURBATION TECHNIQUES; POLARIZATION; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY (DFT); ELECTRONIC SPECTRA; ISOELECTRONIC COMPOUNDS; SPIN-ORBIT EFFECTS;

ACTINIDES;

EID: 5044238251     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1784412     Document Type: Article

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