ATOMIC ORBITAL ENERGIES IN CALCIUM TO COPPER

摘要

Three types of orbital energies, classified as ionizable, configurative, and additive, are found for Ca to Cu. The ionizable orbital energies explain the easier ionization of 4s than 3d in M[Ar]4s(2)3d(N). The configurative orbital energies select the ground configuration by approximating the Hartree-Fock energy of the transition M[Ar]4s(2)3d(N) --> M[Ar]4s(1)3d(N+1) The additive orbital energies indicate the changes in the valence and core orbitals caused by the above transition. The changes in both the valence energy and the core energy are dominated by the change in valence exchange energy. [References: 15]