Mononuclear thorium halide clusters ThX (X = F, Cl): gas-phase hydrolysis reactions.

Density functional theory (DFT) calculations have been performed to explore the gas-phase hydrolysis reaction of mononuclear thorium halide clusters ThX4 (X = F, Cl). We have found that the hydrolysis of ThCl4 is easier than that of ThF4. Furthermore, their hydrolysis reactions favor pathways of direct dehydration of Th(OH)4 instead of further hydrolysis of ThOX2.