A density-functional study of the reaction of neutral scandium with water

The ground-state potential energy surface (PES) for the Sc+H2O reaction has been studied at the B3LYP/TZVP and B3LYP/6-311++G(3df, 3pd) levels of theory. The calculations showed that a molecular complex Sc–OH2 forms first, followed by HScOH via hydrogen transfer. HScOH, the lowest point on the PES, can eliminate H2 to form ScO+H2. The overall reaction is exothermic and proceeds without any barrier above Sc+H2O. Three additional channels leading to HScO, ScOH and ScH are also analyzed. The effects of using the two different basis sets are discussed.