Mössbauer spectroscopy, NRVS

In ADF the electron density at the nucleus can be calculated. This density can be used for the interpretation of isomer shifts in Mössbauer spectroscopy. Typically one needs to perform a fit of the experimentally measured isomer shifts and calculated electron densities. For the calculation of Mössbauer quadrupole splittings see the nuclear quadrupole interaction (EFG).

A partial vibrational Density-Of-States (PVDOS) has been implemented in ADF to calculate a nuclear resonance vibrational spectrum (NRVS) spectrum.