Conformational properties of quasi-particles in poly(p-phenylene vinylene)

We investigate the quasi-particle conformational defects (excitons, polarons and bipolarons) in phenylene vinylene oligomers (PVOs) consisting of up to 12 repeat units. The conformations are determined by minimisation of the total Hartree-Fock energy calculated at 3-21G level. The Hartree-Fock calculations of the excited states are followed by the CI-Singles calculation. The bond length alternation along the oligomer chain is discussed. On the basis of these results the vibrational transitions are calculated. To correct the basis set truncation error, the vibrational frequencies are multiplied by a uniform scaling factor. The types of vibrations are assigned. The theoretical spectra are in good agreement with the experimental infrared vibrational spectrum of poly(p-phenylene vinylene) (PPV). (C) 1998 John Wiley & Sons, Ltd.