Fig. 2: Comparison between experimental and predicted Raman and IR vibrational frequencies of the five main nucleobases.
From: Fast prediction of anharmonic vibrational spectra for complex organic molecules
a From left to right, sticks representation of the considered nucleobasis, Raman, and infrared spectra. Green-shaded curves represent experimental Raman and infrared spectra of molecules in crystalline phase taken from the work of De Gelder37 and Bec et al.38, respectively. Blue and red vertical lines mark the positions of the active vibrational frequencies predicted by FAbulA with the SSCHA method. b Comparison between the experimental Raman spectrum of cytosine37 and the prediction of FAbulA with the SSCHA method combined with the neural-network derived-polarization matrix to determine the relative intensities. c Same as in b but for the infrared spectrum of cytosine.
