Molecular data of mixed metal oxides with importance in nuclear safety

The gas-phase structural and spectroscopic properties of selected mixed metal oxides (Cs 2 CrO 4 , Cs 2 MnO 4 , Cs 2 MoO 4 , Cs 2 RuO 4 , BaMoO 4 , BaMoO 3 ) have been calculated using Density Functional Theory (DFT). The possible structural isomers have been analyzed and for the found global minima the vibrational (IR, Raman) spectra have been predicted taking into account also anharmonic corrections. The bonding properties have been characterized by means of the Natural Bond Orbital analysis model while the low-lying excited electronic states have been calculated using time-dependent DFT. In order to assess the stability of the target species the dissociation enthalpies have been evaluated.