Multiplet splittings and other properties from density functional theory: An assessment in iron-porphyrin systems

Molecular Physics

Volumn 103, Issue 2-3, 2005, Pages 273-278

  Smith, Dayle M A ^a,c   Dupuis, Michel ^b   Straatsma, T P ^c  

^a WHITMAN COLLEGE   (United States)

^b Biological Sciences Division   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHELATION; ELECTRONIC STRUCTURE; ENERGY ABSORPTION; IRON; MOLECULAR DYNAMICS; PORPHYRINS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY; ELECTRONIC SPIN; ENERGY SPLITTING; SPIN STATE;

PROBABILITY DENSITY FUNCTION;

EID: 25144512752     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970512331317309     Document Type: Article

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