| Abstract
| - The ability of uranium monoxide cations, UO+ and UO2+, to activate the O−H bond of H2O wasstudied by using two different approaches of the density functional theory. First, relativistic small-corepseudopotentials were used together with B3LYP hybrid functional. In addition, frozen-core PW91−PW91calculations were performed within the ZORA approximation. A close description of the reaction mechanismsleading to two different reaction products is presented, including all the involved minima and transitionstates. Different possible spin states were considered as well as the effect of spin−orbit interactions onthe transition state barrier heights. The nature of the chemical bonding of the key minima and transitionstates was studied by using topological methodologies (ELF, AIM). The obtained results are comparedwith experimental data, as well as with previous studies on the reaction of the bare uranium cations withwater, to analyze the influence of the oxo-ligand in reactivity.
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