Theoretical study of the dehydrogenation reaction of water by Sc+

The reaction Sc+ + H2O --> Sc+O + H-2 is investigated theoretically by ab initio MO methods. Two possible reaction channels on the singlet and tripler potential energy surfaces (PESs) and the reaction mechanism are examined and discussed. Three regions of the PES were studied, the molecular complex, the O-H insertion products and the transition states for the reaction. In addition, the singlet and triplet PESs of this reaction system are compared in an investigation of the chemistry of the excited electronic states. (C) 1997 Elsevier Science B.V.