Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study

The vibrational behavior of a series of tetrahedral d0 oxo-compounds of general formula MO 4 n - , namely CrO 4 2 - , MnO 4 - , MoO 4 2 - , RuO4, WO 4 2 - , ReO 4 - and OsO4, was investigated by the means of density functional theory. armonic and anharmonic spectra of such systems were computed, in the gas phase, using a variational treatment to solve the vibrational Schrِdinger equation considering the rotationless Watson Hamiltonian and including up to anharmonic quartic force fields terms. fect of basis functions, both for the oxygen and metal atoms, as well as the effect of the pseudo potential used in the description of the metal were discussed in the attempt to propose a easy to handle and cost effective computational approach to compute the vibrational properties of simple d0 compounds.