Accurate Wavefunctions for Fe3+ and Its Excited Configurations

Abstract

The accurate analytical self‐consistent‐field wavefunctions were calculated for the Fe³⁺ ground state, and for the Fe³⁺ excited configurations with two and three open shells of different symmetries. All the expansion basis sets were selected so as to satisfy precisely the cusp condition. The deviations from the tail nodal extinction for the radial functions P_iλ(r) never exceeded 0.00010. Our wavefunctions for Fe³⁺ are the most accurate ones available. For the two‐ and three‐open‐shell states of Fe³⁺ the calculated wavefunctions and total energies are presented for the first time. The experimental energy levels were available for comparison with one of the excited states calculated.