Correct dissociation behavior of radical ions such as H2+ in density functional calculations

Journal of Chemical Physics

Volumn 114, Issue 4, 2001, Pages 1447-1453

  Chermette, H ^a,b   Ciofini, I ^a   Mariotti, F ^a   Daul, C ^a  

^a UNIVERSITY OF FRIBOURG   (Switzerland)

^b UNIVERSITÉ LYON 1   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; DISSOCIATION; ELECTRON TRANSITIONS; FREE RADICALS; HYDROGEN; IONIZATION; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; DIMERIC IONS; HIGHEST OCCUPIED MOLECULAR ORBITAL; RADICAL IONS; SLATER TRANSITION STATE CALCULATION;

IONS;

EID: 0035107287     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1332989     Document Type: Article

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