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Analysis of the low frequency Raman spectrum of benzoic acid single crystals by the GF method

Low frequency Raman spectrum of benzoic acid single crystals were calculated in the approximation of rigid dimer and rigid monomer. Rigid monomer approximation was more successful because intermolecular potential was modeled by taking into account Van der Waals forces and hydrogen bonding potential. Also, carboxylic ring was modeled as well. Translational and librational modes together with hydrogen bond vibrations and modes of carboxylic ring formed the majority of the assigned modes. The assignment of the Bg mode at 27 cm-1 was ambiguous.

benzoic acid; low frequency vibrations; Raman; phonons; rigid monomer

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