Wide temperature range studies of the low frequency THz spectrum of benzoic acid using FTIR spectroscopy

Abstract

Fourier Transform Infrared Spectroscopy was employed to measure the low frequency terahertz transmission spectrum of benzoic acid over a wide temperature range. One broad absorption peak was observed at room temperature but more peaks appeared as the sample was cooled. All the peaks shifted to higher frequencies with the decrease in temperature and they displayed a rate of change in the range of (2–5.6) x 10−2cm−1K−1. An anomalous behavior was observed in the peak width and the peak intensity for some absorption peaks and this was attributed to the peaks being composite. There is a good agreement between the model of benzoic acid crystal and the experiment. The QUANTUM ESPRESSO code utilizing the PBEsol functional proved to be slightly better than the GAUSSIAN 03 method which employed NC-PBE functional in predicting the absorption peaks. A comparison was made of these results and the previous studies done using the THz-TDS. These results proved the ability of the FTIR technique in performing low frequency THz measurements.