Thermodynamically consistent derivation of excess Raman spectra

Abstract

Attempting to compute the excess Raman spectra, the authors found that the method of spectral normalization greatly influences not only the intensity but also the shape of the excess spectra. We here present a method for the computation of normalized excess Raman spectra that is regarded as thermodynamically consistent. In the presented method, the normalized excess Raman spectra are computed from molar Raman spectra, which cannot be measured directly. It is therefore described how they can be obtained from intensity-normalized Raman spectra and a regression of mixture Raman spectra.