Calculation of the Raman frequencies as a function of temperature in phase I of benzene

Abstract

This study gives our calculation of the Raman frequencies of the lattice modes A (A1g), B (AgB2g) and C (B1gB3g) as a function of temperature at constant pressures of 0, 1.4 and 3.05 GPa for the solid phase I of benzene. The Raman frequencies of those lattice modes are calculated using the volume data from the literature through the mode Grüneisen parameters for the solid phase I of this molecular crystal. It is shown here that the Raman frequencies of the lattice modes studied decrease with increasing temperature, as expected and they also decrease as the pressure increases in the solid phase I of benzene.