Abstract
Disordered structures of styrene oligomers with five to ten monomeric units are developed in a cubic box using periodic boundary conditions. By energy minimization these structures are brought to detailed mechanical equilibrium. Harmonic analysis shows that, to a certain extent, side group libration is decoupled from the other degrees of freedom suggesting a simplified dynamical model for the relaxational behaviour of the phenyl groups. Rotational Raman spectra are calculated for the two limits of harmonic chain motion and decoupled side group libration respectively. In the light of these results a common way of evaluating low frequency Raman spectra of amorphous polymers is critically analysed. The light scattering coupling coefficient, which is usually assumed to depend on frequency quadratically, is shown to be sensitive to the chemical structure of the sample. This leads to serious problems in the standard evaluation procedure for this kind of spectra.
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Buchner, M., Dorfmüller, T. (1989). Dynamic Properties of Short Styrene Chains in Bulk Modelled by Computer Simulation. In: Dorfmüller, T. (eds) Reactive and Flexible Molecules in Liquids. NATO ASI Series, vol 291. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-1043-0_9
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DOI: https://doi.org/10.1007/978-94-009-1043-0_9
Publisher Name: Springer, Dordrecht
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