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Vibtools: a set of custom computer codes have been used to compute the B matrix based on the optimized geometry obtained from DFT calculations. Within the same package of post-processing tools the analysis of vibrational displacements in terms of valence internal coordinates can be carried out starting directly from the molecular hessian computed by first principles in cartesian coordinates
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Vibtools: a set of custom computer codes have been used to compute the B matrix based on the optimized geometry obtained from DFT calculations. Within the same package of post-processing tools the analysis of vibrational displacements in terms of valence internal coordinates can be carried out starting directly from the molecular hessian computed by first principles in cartesian coordinates.
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77954215779
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-1 band for normalization purposes, since we can consider it as an analytical probe of the common chemical structure within the set of polymers investigated. On the contrary, the other features appearing in the Raman spectra are affected by the presence of peroxide units, and their actual content is different in each polymer
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-1 band for normalization purposes, since we can consider it as an analytical probe of the common chemical structure within the set of polymers investigated. On the contrary, the other features appearing in the Raman spectra are affected by the presence of peroxide units, and their actual content is different in each polymer.
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