Electronic states of NiFe. An ab initio HF-CI study

A b in i t i o Har t r ee -Fock and configuration interaction methods have been employed in describing the interaction between a Ni and an Fe atom. The chemical bond between the atoms is due to a 4somolecular orbital. The 3d orbitals merely cause small splittings between the potential energy curves. Equil ibrium distance, dissociation energy and vibrational frequency are predicted for the ground state of the molecule.