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Molecular orbital calculations of electronic excited states in poly(p-phenylene vinylene)

✍ Scribed by Kao, F.J.; Yang, D.Y.; Lin, S.H.; Yu, Jenwei; Fann, W.S.


Book ID
122992034
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
472 KB
Volume
66
Category
Article
ISSN
0379-6779

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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 ca