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Conformational properties of poly(p-Phenylene vinylene)

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Czechoslovak Journal of Physics Aims and scope

Abstract

We investigate the quasiparticle conformational defects (excitons, polarons and bioplarons) in the phenylene vinylene oligomers. The conformations are determined by means of the minimization of the total Hartree-Fock energy calculated at 3–21G level. The infrared vibrational transitions are calculated and the types of vibrations are assigned. The theoretical spectra are in good agreement with the experimental vibrational spectrum of poly(p-phenylene vinylene).

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Authors and Affiliations

  1. Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16, Praha 2, Czech Republic

    Petr Toman, Lubomír Skála & Josef Pospíšil

Authors
  1. Petr Toman
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  2. Lubomír Skála
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  3. Josef Pospíšil
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Additional information

The quantum mechanical calculations were performed on the following computers: Power Challenge XL at Prague Supercomputing Centre, Charles University, IBM Power 2 at Supercomputing Centre of the Czech Technical University and Power Challenge XL at Supercomputing Centre Brno.

The work is supported by Projects No. 202/94/0453 and 202/97/1016 of the Grant Agency of the Czech Republic and by Project No. 155/96 of the Grant Agency of the Charles University.

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Toman, P., Skála, L. & Pospíšil, J. Conformational properties of poly(p-Phenylene vinylene). Czech J Phys 48, 507–511 (1998). https://doi.org/10.1023/A:1021210329265

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  • DOI: https://doi.org/10.1023/A:1021210329265

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