Raman frequency shifts calculated from the volume data in naphthalene

• Raman frequency shifts are calculated using volume data for naphthalene.
• Calculation of the Raman frequency shifts is performed for the Ag and Bg modes.
• Grüneisen parameters (γP and γT) are determined for the Ag and Bg modes.
• Calculated Raman frequencies agree with the observed data for naphthalene.
• Thermal expansion and isothermal compressibility can be predicted for naphthalene.

The Raman frequencies for modes of symmetry Ag and Bg are calculated as functions of temperature (at atmospheric pressure) and pressure (at room temperature) using the observed volume data from the literature through the mode Grüneisen parameters in naphthalene. By determining the temperature and pressure dependence of the isobaric (γP) and isothermal (γT) mode Grüneisen parameters, respectively, the Raman frequencies of the modes which were calculated, are in good agreement with the observed frequencies considered in naphthalene. Our results show that the Raman frequencies for the modes studied, can be predicted from the volume data by means of the mode Grüneisen parameters. This also leads to predicting the temperature dependence of the thermal expansion (αP) and the pressure dependence of the isothermal compressibility (κT) from the frequency shifts, (1/ϑ)(∂ϑ/∂T)P, and (1/ϑ)(∂ϑ/∂P)T, respectively, which can be measured accurately in naphthalene.