Theoretical study of bipolaron dynamics in polyparaphenylene: I. Derivation of the formalism and density functional (DFT) calculations on neutral and charged model systems

Journal of Molecular Structure: THEOCHEM

Volumn 682, Issue 1-3, 2004, Pages 115-136

  Förner, Wolfgang ^a  

^a KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

Author keywords

Bipolarons; Density functional potentials; Model systems; Polyparaphenylene

Indexed keywords

CATION; DIMER; PHENYL GROUP;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ELECTRON; GEOMETRY; HAMILTON SCALE; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; QUANTUM THEORY; SIMULATION;

EID: 4344561297     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.03.034     Document Type: Article

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