A STUDY OF LUMINESCENCE EXCITATIONOF POLYMERIC EUROPIUM(III) METHACRYLATE:CASSCF/XMCQDPT2

The lowest singlet and triplet levels of europium(III) methacrylate Eu(Macr)3, including geometry optimization in different excited states, are calculated with the CASSCF/XMCQDPT2 ab initio method. The experimental and calculated data are used to build energy diagrams of Eu(Macr)3 energy levels, describe the luminescence mechanism in the complex, and to reveal the main channels for the dissipation of the electronic excitation energy. Due to the position of its lower triplet levels, europium methacrylate can be used to prepare novel materials with improved optical properties.