In ADF Raman spectroscopy can be studied for molecular vibrations. Raman scattering intensities and depolarization ratios for all molecular vibrations or for a range of frequencies can be calculated.
In resonance Raman spectroscopy the molecule is excited to near one of its electronic excited states, to improve the sensitivity compared to traditional Raman spectroscopy. In ADF2009 the resonance Raman-scattering (RRS) spectra can be calculated from the geometrical derivatives of the frequency-dependent polarizability, using a phenomenological finite lifetime of the electronic excited states. A different implementation of RRS was implemented in ADF2006, which uses the square of the excited-state energy gradients projected onto the ground-state normal modes of the molecule.
Vibrational Raman optical activity (VROA) measures the small differences in the Raman intensities of chiral molecules in right- and left-circularly polarized incident light. From ADF2010 onwards both on- and off-resonance VROA can be calculated.
ADF User Documentation:
Raman,
resonance Raman [excited-state finite lifetime,
excited-state gradient],
VROA
ADF-GUI: spectroscopic properties
Examples: IR Frequencies, (resonance) Raman, VCD, VROA, Franck-Condon factors
References:
(resonance) Raman,
VROA
Related: IR spectra
