The low-frequency Raman and IR spectra of nitric acid hydrates

The low-frequency region of the infrared and Raman spectra of nitric acid hydrates is analyzed. Theoretical calculations of the vibrational normal modes of the crystals of nitric acid monohydrate and the β-phases of the dihydrate and trihydrate are carried out, focusing the results in the regions below 175 cm−1 and near the symmetric stretch of the nitrate ion NO3−, around 1000–1100 cm−1. A prediction of the corresponding infrared spectra is presented. A joint study is performed of the calculated normal modes, the predicted IR spectra, and the recently published Raman spectra of these compounds, based on symmetry considerations and using the atomic displacements associated to each normal mode as a further source of information. Although most of the modes present a strong mixture of atomic motions, assignments can be proposed for some of the vibrations.