Optical transitions in oligothiophenes : a semi-empirical study

Authors
Citation
Jm. Maud et L. Hu, Optical transitions in oligothiophenes : a semi-empirical study, SYNTH METAL, 101(1-3), 1999, pp. 596-596
Citations number
3
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SYNTHETIC METALS
ISSN journal
0379-6779 → ACNP
Volume
101
Issue
1-3
Year of publication
1999
Pages
596 - 596
Database
ISI
SICI code
0379-6779(199905)101:1-3<596:OTIO:A>2.0.ZU;2-J
Abstract
Contrary to recent literature reports high level multi-reference determinan t configuration interaction techniques do not accurately reproduce the S-0- S-1 transition energies in oligothiophenes. For a series of oligomers conta ining between 2 and 11 rings, accurate energies (within 0.1 eV of experimen t) can be obtained using ZINDO/S coupled with configuration interaction inv olving only single excitations (SCI). Calculations are carried out on the b asis of geometries optimised using MNDO, AM1 or PM3 semi-empirical methods.