| Abstract
| - The electronic structure and molecular properties of doubly charge transition metal helides, HeX2+ (where X= Sc−Cu), have been investigated using the all-electron ROHF−UCCSD(T) method. Basis sets have beendeveloped for the first row transition metals to elucidate trends in bonding, dissociation energies, and vibrationalfrequencies. The ground state for all the doubly charged helides exhibited a 3dn configuration. In addition,states with configurations that have holes in the metal 3dσ orbital exhibited greater binding energies. Relativisticeffects have also been investigated using the Cowan-Griffin ansatz. Anharmonic vibrational frequencies havebeen determined variationally.
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