Application of quantum chemical calculations to actinide solution chemistry: spectroscopy and photochemistry

Three examples will be presented at the talk. (1) DFT application to the structural determination of aqueous actinide species. Role of 5f electron to the An-O bond distance and to the selection of monodentate/bidentate will be discussed. (2) Calculation of redox potential of An(VI)/ An(V) for An=U, Np, Pu, Am. (3) Uranyl(VI) luminescence and photochemistry. The mechanisms of uranyl(VI) luminescence quenching and photochemical reduction of uranyl(VI) complexes will be discussed.