ELECTRONIC AND GEOMETRIC STRUCTURES OF VARIOUS PRODUCTS OF THE SC+ + H2O REACTION

The products of the Sc+ + H2O reaction were investigated by constructing ab initio multiconfiguration self-consistent-field (MCSCF) and configuration interaction (MCSCF+1+2) wave functions for three states of +ScO, two states of +ScOH and the ground states of H-2...+ScO and H-+ScOH. All geometries were optimized and a Mulliken population analysis was performed for each system. The two reaction products, H-2...+ScO and H-+ScOH are nearly degenerate (DELTA-E = 5 kcal/mol) and are both the result of an exoergic reaction. The H-2...+ScO product is the ground-state +ScO molecule electrostatically bound to H-2 and is 35 kcal/mol below the reactants. The insertion product, H-+ScOH, assumes a cis conformation and is 40 kcal/mol below the reactants.