A b i n i t i o effective valence Hamiltonian description of electron correlation for the neutral and ion valence states of transition metal atoms

Abstract

Results of second order ab initio effective valence shell. Hamiltonian calculations are reported, where all the valence states of Ti through Ti t⁺⁴ are computed simultaneously. The correlation energies of higher lying 4S²3dⁿ, 4S3dⁿ⁺¹ and 3dⁿ⁺² states and the ground state of Ti are reported. (AIP)