Raman frequencies calculated at various pressures in phase I of benzene

Abstract

We calculate in this study the pressure dependence of the frequencies for the Raman modes of A (Ag), B (Ag, B2g) and C (B1g, B3g) at constant temperatures of 274 and 294K (room temperature) for the solid phase I of benzene. Using the mode Grüneisen parameter of each lattice mode, which correlates the pressure dependence of the crystal volume and the frequency, the Raman frequencies of those modes are computed for phase I of benzene. Our results show that the Raman frequencies of the three lattice modes (A, B and C) increase as the pressure increases, as expected. The temperature effect on the Raman frequencies is not significant, which can be explained by the experimental measurements.