Theoretical investigations of inorganic complexes and metallic clusters of nanometric size : rationalization of their structures and properties

The work reported in this manuscript deals with the applications of quantum chemistry tools on several types and families of chemical compounds, i. e., clusters entrapping anions and transition metals inorganic complexes. We have mainly focused our attention on the geometrical structure, the electronic structure and on the relationship between structure and optical properties of stable molecules which have been synthesized and characterized.