Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O 2 with Cu

Inorganic Chemistry

Volumn 43, Issue 23, 2004, Pages 7281-7283

  Gherman, Benjamin F ^a   Cramer, Christopher J ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; COPPER DERIVATIVE; COPPER PEROXIDE; COPPER SUPEROXIDE; OXYGEN; PEROXIDE; SUPEROXIDE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION KINETICS; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; MOLECULAR MODEL; REACTION ANALYSIS; STOICHIOMETRY; STRUCTURE ACTIVITY RELATION;

EID: 8744292055     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic049958b     Document Type: Article

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9. 2 irrep. Initial calculations using the (18,12) space formed from all copper valence orbitals/electrons and all oxygen σ, σ*, π, and π* orbitals/electrons identified several orbitals that had occupation numbers either greater than 1.99 or less than 0.01 for every state/charge combination, and these orbitals were removed to generate the final (12,9) subspace. More complete details including basis set information are provided as Supporting Information.
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