Potential energy curves for ScH

Abstract

Using the generalized valence bond model (GVB), potential energy curves for the ^1,3 Sigma , ^1,3 Pi , ^1,3 Delta states of ScH are presented. All states are bonding with at most a weak barrier and the ³ Delta is the lowest energy state. The bonding is primarily to the 4s² state of Sc. These results are contrasted to like studies of H on Fe, Ni, Mn and Cu. The implications of this study to hydrocarbon catalysis by first-row transition metal catalysts are explored.