Reply to the Comment on 'The Water-Exchange Mechanism of the [UO2(OH2)5]~(2+) Ion Revisited:The Importance of a Proper Treatment of Electron Correlation' [F.P.Rotzinger,Chem.Eur.J.2007,13,800]

摘要

In a recent article on the water-exchange mechanism of the [UO2(OH2)5]~(2+) ion,I objected that in two previous studies inadequate quantum chemical methods have been used:i) static (non-dynamical) electron correlation has been neglected in the geometry optimizations of the uranyl(VI) complexes,and ii) static electron correlation has not been taken into account for the energy computations.The adequacy of these approximations has not been assessed in these two studies.