The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits

Journal of Chemical Physics

Volumn 120, Issue 2, 2004, Pages 524-539

  Gräfenstein, Jürgen ^a   Kraka, Elfi ^a   Cremer, Dieter ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BIFURCATION (MATHEMATICS); BINDING ENERGY; CHARGE TRANSFER; CHEMICAL BONDS; CONFORMATIONS; DISSOCIATION; GROUND STATE; MOLECULES; OPTIMIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION;

BORN-OPPENHEIMER APPROXIMATION; CHARGE-SPIN SEPARATION; FIRST-ORDER HYPERCONJUGATION; HARTREE-FOCK CALCULATIONS; HYPERCONJUGATIVE INTERACTIONS; INTERELECTRONIC EXCHANGE; LOCALIZED MOLECULAR ORBITALS; SECOND-ORDER HYPERCONJUGATION; SELF-INTERACTION CORRECTED DENSITY FUNCTIONAL THEORY; SELF-INTERACTION ERROR;

FREE RADICALS;

EID: 0842290034     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1630017     Document Type: Article

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