The successive OH binding energies of Sc(OH)(n)(+) for n=1-3

The geometries of Sc(OH)(n)(+), for n=1-3, have been optimized and the zero-point energies computed using the B3LYP approach. The successive OH bond energies have been computed at the CCSD(T) level for ScOH+ and Sc(OH):. The computed result for ScOD+ is in excellent agreement with the recent experiment of Armentrout and co-workers. There is a dramatic drop for the third OH binding energy, because Sc+ has only two valence electrons and therefore the bonding changes when the third OH is added. The difference between the B3LYP and CCSD(T) OH binding energies for the first two OH groups is discussed. (C) 1997 Published by Elsevier Science B.V.