QUANTUM-MECHANICAL CALCULATIONS OF ELECTRONIC-CONFORMATIONAL DEFECTS IN PHENYLENE VINYLENE OLIGOMERS

Authors
TOMAN P SKALA L POSPISIL J
Citation
P. Toman et al., QUANTUM-MECHANICAL CALCULATIONS OF ELECTRONIC-CONFORMATIONAL DEFECTS IN PHENYLENE VINYLENE OLIGOMERS, Vacuum, 50(1-2), 1998, pp. 223-226
Citations number
8
Categorie Soggetti
Physics, Applied","Material Science
Journal title
Vacuum → ACNP
ISSN journal
0042207X
Volume
50
Issue
1-2
Year of publication
1998
Pages
223 - 226
Database
ISI
SICI code
0042-207X(1998)50:1-2<223:QCOEDI>2.0.ZU;2-9
Abstract
We investigate the quasiparticle conformational defects (polarons, bip olarons and excitons) in the phenylene vinylene oligomers (PVOs). The most probable conformations are determined by means of the minimizatio n of the total Hartree-Fock (HF) energy calculated at the 3-21G level. The Hartree-Fock calculations of the excited states are followed by t he CI-Singles calculation. On the basis of these results the infra-red (IR) vibrational transitions are calculated. The theoretical transiti ons are compared with the IR vibrational spectrum of the poly(phenylen e vinylene) (PPV). (C) 1998 Elsevier Science Ltd. All rights reserved.