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

The ground-state potential energy surface (PES) for the Sc + H2O reaction h as been studied at the B3LYP/TZVP and B3LYP/6-311++G(3df, 3pd) levels of th eory. 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 H-2 to form ScO + H-2. The overall reaction is exothermic a nd proceeds without any barrier above Sc + H2O. Three additional channels l eading to HScO, ScOH and ScH are also analyzed. The effects of using the tw o different basis sets are discussed. (C) 2001 Elsevier Science B.V. All ri ghts reserved.