The computational approach plays a relevant role in complete interpretation of
experimental ROA spectra. The necessity of comparison of experimental data with
theoretical simulations results from the fact that there are no empirical rules to
predict the sign and intensity of recorded ROA signals. Currently, density functional theory (DFT) has become the substantial scheme for theoretical calculations
of ROA spectra. The first entire ab initio calculations of ROA effect were successfully performed by Polavarapu et al. [25, 26], while foremost calculations of
ROA CIDs, by means of DFT theory, were introduced by Ruud et al. [27].
Recently, sophisticated attempts of ROA calculations with the help of Cartesian
Fig. 6.1 Raman and ROA
spectra of selected
biomolecules. Representative
spectra of D-(+)-xylose, DNA
from herring sperm and
human lysozyme with
assigned marker bands
164
K. Czamara et al.