Density functional theory and Hartree-Fock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers

International Journal of Quantum Chemistry

Volumn 91, Issue 3 SPEC, 2003, Pages 517-523

  Dkhissi, A ^a   Beljonne, D ^a   Lazzaroni, R ^a   Louwet, F ^b   Groenendaal, L ^b   Bredas J L ^a,c  

^a UNIVERSITY OF MONS   (Belgium)

^b AGFA GEVAERT N V   (Belgium)

^c UNIVERSITY OF ARIZONA   (United States)

Author keywords

DFT; Doped oligomers; EDOT; Electronic structure; Geometric structure; Hartree Fock; Neutral oligomers

Indexed keywords

ELECTRONIC STRUCTURE; MOLECULES; OPTICAL PROPERTIES; PROBABILITY DENSITY FUNCTION;

BECKE THREE-PARAMETER EXCHANGE FUNCTIONAL; DECAMER; DELOCALIZATION; ETHYLENEDIOXYTHIOPHENE; GEOMETRIC STRUCTURE; GRADIENT CORRECTED FUNCTIONAL; HARTREE-FOCK METHODS;

OLIGOMERS;

EID: 0037454909     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10446     Document Type: Article

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