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In ADF infrared and Raman spectroscopy can be studied for molecular vibrations. In the Born-Oppenheimer and harmonic approximations the vibrational frequencies are determined by the normal modes corresponding to the molecular electronic ground state potential energy surface. IR frequencies and intensities can be calculated in ADF with analytical and numerical second derivatives implementations.
In the mobile block Hessian (MBH) method it is possible to treat parts of the system as rigid blocks. It is useful when calculating vibrational frequencies of a small part of a very large system.
Vibrational circular dichroism (VCD) is the differential absorption of left and right circularly polarized infrared light by vibrating molecules. Starting from ADF2007 it is possible to calculate the VCD spectrum.
Franck-Condon factors are the squares of the overlap integrals of vibrational wave functions. Given a transition between two electronic, spin or charge states, the Franck-Condon factors represent the probabilities for accompanying vibrational transitions.
ADF User Documentation: IR Frequencies,
MBH,
VCD,
Franck-Condon factors
ADF-GUI: spectroscopic properties
Examples: IR Frequencies, (resonance) Raman, VCD, Franck-Condon factors
References: IR frequencies,
VCD
Related: (resonance) Raman,
nuclear resonance vibrational spectroscopy (NRVS)
