Vibrational Study and Force Field of the Citric Acid Dimer Based on the SQM Methodology
Figure 2
Comparison between (a) the experimental infrared spectrum in solid state, (b) the calculated infrared spectrum from B3LYP/6-31G* level for the monomer, and (c) the calculated infrared spectrum obtained from B3LYP/6-31G* level using average frequencies and intensities for both monomer and dimer species.