Quantum mechanical calculations of electronic-conformational defects in phenylene vinylene oligomers

✍ Scribed by P Toman; L Skála; J Pospíšil

• Book ID: 104266056
• Publisher: Elsevier Science
• Year: 1998
• Tongue: English
• Weight: 358 KB
• Volume: 50
• Category: Article
• ISSN: 0042-207X
• DOI: 10.1016/s0042-207x(98)00103-1

✦ Synopsis

We investigate the quasiparticle conformational defects (polarons, bipolarons and excitons) in the phenylene vinylene oligomers (PVOs). The most probable conformations are determined by means of the minimization of the total Hartree-Fock (HFI energy calculated at the 3-2lG level. The Hartree-Fock calculations of the excited states are followed by the Cl-Singles calculation.

On the basis of these results the infra-red (iR1 vibrational transitions are calculated. The theoretical transitions are compared with the IR vibrational spectrum of the poly(phenylene vinylene) (PPV).