Ab initio quantum calculation of the diabatic coupling matrix elements for the self-exchange redox couples M(Cp)20/+ (M = Fe, Co; Cp = C5H5)

Inorganic Chemistry

Volumn 41, Issue 23, 2002, Pages 5926-5927

  Baik, Mu Hyun ^a   Crystal, Joseph B ^a   Friesner, Richard A ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COBALT; IRON; ORGANOMETALLIC COMPOUND;

AB INITIO CALCULATION; ARTICLE; CALCULATION; OXIDATION REDUCTION REACTION; QUANTUM MECHANICS; REACTION ANALYSIS; THEORY;

EID: 0037131904     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic025895q     Document Type: Article

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14. See Supporting Information for computational details.
15. 5h labels are used only for simplicity and do not imply symmetry constraints in actual calculations.
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17. See Supporting Information for more details (Table S3).