Study on UO2+2•nH2O and PuO2+2•nH2O (n = 2, 4, 5, 6) by means of density functional theory

The geometrical and electronic structures of UO22+ and UO22+ have been studied by means of density functional theory (DFT). The calculated results are in fairly good agreement with experimental ones, showing that DFT method can also give reliable results for the calculation of the compounds containing heavy atoms. The fully optimized geometrical structure, Mulliken population and the binding energy between UO22+ (PuO22+) and H2O in UO22+ center dot nH(2)O (PuO(2)(2+)center dot nH(2)O) have also been studied. The calculated results show that UO(2)(2+)center dot 5H(2)O and PuO(2)(2+)center dot 5H(2)O are the most stable complexes in the series of hydrated ions UO(2)(2+)center dot nH(2)O and PuO(2)(center dot)(2+)nH(2)O.