Significant change in electronic structures of heme upon reduction by strong coulomb repulsion between Fe d electrons

Journal of Physical Chemistry B

Volumn 113, Issue 19, 2009, Pages 6866-6872

  Kamiya, Katsumasa ^a,b   Yamamoto, Shuji ^c,e   Shiraishi, Kenji ^b,c   Oshiyama, Atsushi ^b,d  

^a UNIVERSITY OF HYOGO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c UNIVERSITY OF TSUKUBA   (Japan)

^d UNIVERSITY OF TOKYO   (Japan)

^e Nissei Bldg   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ELECTRONS; HEMOGLOBIN;

COULOMB REPULSIONS; COULOMBIC REPULSION; D ELECTRONS; D ORBITALS; ELECTRON DELOCALIZATION; ELECTRON TRANSFER; ELECTRONIC STRUCTURE CALCULATIONS; ENERGY COST; ORBITAL CHARACTER; PHYSIOLOGICAL CONDITION; UNOCCUPIED STATE;

PORPHYRINS;

EID: 67650069446     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809405s     Document Type: Article

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