ABSTRACT
Reduction of uranyl(VI) is theoretically investigated at DFT methods in compared with ab initio calculations. The bare and hydrated uranium systems are both examined to assess applicabilities of DFT methods to the redox reaction including actinide ions. Several authors pointed out that the DFT calculation provided relatively poor results compared to high level ab initio calculations. We re-examined this issues by carrying out the HF, post-HF, and DFT with various functionals, and found that the problem is that the poor results of DFT mention in the literatures resulted from the “ligand filed effects”, which were neglected in the early studies. We can conclude that DFT technique can be used for redox reaction of uranium by use of “ligand introduced” models.
