Noncollinear spins provide a self-consistent treatment of the low-spin state of a biomimetic oxomanganese synthetic trimer inspired by the oxygen evolving complex of photosystem II

Journal of Physical Chemistry Letters

Volumn 2, Issue 20, 2011, Pages 2629-2633

  Luo, Sijie ^a   Rivalta, Ivan ^b   Batista, Victor ^b   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

^b YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDINGS; DENSITY-FUNCTIONAL METHODS; HIGH SPIN STATE; NONCOLLINEAR; OPEN-SHELL SYSTEMS; OXYGEN-EVOLVING COMPLEXES; PHOTOSYSTEM II; SELF-CONSISTENT FIELD; SELF-CONSISTENT TREATMENT; SLATER DETERMINANTS; SPIN COUPLINGS;

BIOMIMETICS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; MANGANESE; OLIGOMERS; OXYGEN; SPIN DYNAMICS;

BAND STRUCTURE;

EID: 80054922767     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz201077n     Document Type: Article

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