Excited states of conjugated hydrocarbon radicals using the molecular mechanics - Valence bond (MMVB) method

Theoretical Chemistry Accounts

Volumn 110, Issue 2, 2003, Pages 105-114

  Bearpark, Michael J ^a   Boggio Pasqua, Martial ^a  

^a KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

Conjugated hydrocarbon radicals; Excited state calculations; Heisenberg Hamiltonian; Hybrid QM MM methods; Valence bond theory

Indexed keywords

CYCLOPENTADIENE DERIVATIVE; HYDROCARBON; TRITYL DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CONJUGATION; COVALENT BOND; GEOMETRY; MATHEMATICAL ANALYSIS; MOLECULAR MECHANICS; SPECTROSCOPY;

EID: 0141959175     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0461-3     Document Type: Article

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