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- W2047542372 abstract "Abstract We present, in this work, our preliminary results for the structural properties and the vibrational modes for the poly- para -phenylene (PPP), for the poly- para -phenylene-vinylene (PPV), and for their respective oligomers. The calculations were done by using the Density Functional Theory within the local density approximation (LDA), plane-wave description of the wave functions and the pseudopotential method, conjugated with the Unrestricted Hartree–Fock method, double-zeta basis set description of wave functions. Our results agree well (within 3% of error) with the available experimental data, whenever this comparison is possible. Based on our calculations, we show interesting aspects concerning their vibrational modes: The longitudinal acoustic modes stretches the π bonds (mainly in the vinyl group), while the transversal acoustic ones leads only to their torsion." @default.
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- W2047542372 date "2004-11-01" @default.
- W2047542372 modified "2023-10-17" @default.
- W2047542372 title "Vibrational properties of PPP and PPV" @default.
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- W2047542372 doi "https://doi.org/10.1016/j.msec.2004.08.049" @default.
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