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Abstract
Theoretical simulation of the ν s stretching band is presented for benzoic acid and its OD derivative at 300 K. The simulation takes into account an adiabatic coupling between the high-frequency O–H(D) stretching and the low-frequency intermolecular O⋯O stretching modes, linear and quadratic distortions of the potential energy for the low-frequency vibrations in the excited state of the O–H(D) stretching vibration, resonance interaction between the two hydrogen bonds in the dimer, and Fermi resonance between the fundamental ν OH(D) stretching and the overtone of the δ O–H(D) bending vibrations. Infrared, far-infarared, Raman and low-frequency Raman spectra of the polycrystalline benzoic acid and its deuterated form have been measured. The geometry and experimental frequencies are compared with the results of our B3LYP/6-311++G** and B3LYP/cc-pVTZ calculations.
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