Ab Initio Structures and Stabilities of Doubly Charged Diatomic Metal Helides for the First Row Transition Metals

摘要: 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 developed for first row metals to elucidate trends in bonding, dissociation energies, vibrational frequencies. ground state all charged helides exhibited a 3dn configuration. In addition, states with configurations that holes 3dσ orbital greater binding energies. Relativistic effects also Cowan-Griffin ansatz. Anharmonic frequencies determined variationally.