Studies in multiconfiguration Dirac-Fock theory. I. The low-lying spectrum of Hf III

Abstract

Methods of implementing ab initio relativistic self-consistent field techniques for atomic configurations containing open shells are discussed with a view to economical calculation of a whole group of atomic states. The low-lying energy spectrum of Hf III has been studied in terms of wavefunctions including the 5d2, 5d6s, 6s2 even-parity manifolds and the 5d6p, 6s6p odd-parity manifolds. The results show that the valence orbitals are substantially modified by direct and indirect relativistic effects, so that non-relativistic models must require substantially longer and more complex calculations to give results of comparable precision.