Abstract

The method of orthogonal operators has been used to analyze the energies of the 19 LS terms of Fe vi 3d24p produced by calculations based on the Hartree–Fock model and its multiconfigurational extension. Both the frozen-core and the relaxed-core approaches can be usefully analyzed by the same set of 17 orthogonal operators used in treating the experimental data, but the mean errors are substantially reduced by the inclusion of an 18th operator. The excitations 3d2 → 4s2, 3d2 → 4p2, 3s2 → 3d2, 3p2 → 3d2, 3s → 3d, 3d → 5g, 3d → 4d, 3d → 4s, 3p → 4f, 4p → 4f, and 4p → 6h are examined, and all but 4p → 4f yield well-defined parameters. Characteristic features of the types of excitation emerge from the analysis, and these are discussed in the context of the example under study.

© 1988 Optical Society of America

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