The nuclear resonance vibrational spectroscopy (NRVS) experiment can be thought of as Mösbauer spectroscopy with vibrational sidebands. The NRVS experiment provides the complete set of bands corresponding to modes that involve motion of the Mössbauer active atoms. In order to calculate this with the ADF program a partial vibrational Density-Of-States (PVDOS) has been implemented. A PVDOS factor for a given atom is the ratio of this atom nucleus kinetic (vibrational) energy to the total vibrational energy of all nuclei, for a given mode. PVDOS factors for every atom and every mode are written to TAPE21 if IR Frequencies are calculated. To visualize the calculated PVDOS use the ADFspectrum program: select the PVDOS spectrum type. Next select one or more atoms to get the PVDOS spectrum generated by the selected atoms. This is useful for analysis of NRVS spectra in bioinorganic chemistry for NRVS-active nuclei.
