THE SUCCESSIVE OH BINDING-ENERGIES OF SC(OH)(N)(-3() FOR N=1)

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+ an d Sc(OH):. The computed result for ScOD+ is in excellent agreement wit h the recent experiment of Armentrout and co-workers. There is a drama tic drop for the third OH binding energy, because Sc+ has only two val ence electrons and therefore the bonding changes when the third OH is added. The difference between the B3LYP and CCSD(T) OH binding energie s for the first two OH groups is discussed. (C) 1997 Published by Else vier Science B.V.