Abstract
Using a strong crystal field model for ferric ion complexes with tetragonal symmetry and allowing spin-orbit coupling between sextet, quartet, and doublet states, a mechanism is obtained whereby ferric ion can exist in four qualitatively different ground states: a sextet, a quartet, a doublet or a substantially spin-mixed state. We have delineated the regions in crystal field parameter space in which these various possible ground states prevail. Also, we have calculated the eigenfunctions and eigenvalues typical of each region. We discuss in detail the nature of the 5 lowest ferric ion functions in these different regions, particularly in the regions of spin-mixed states. With this model we obtain a picture of these various ferric ion states consistent with the behavior of known complexes of ferric ion, particularly of the ferric heme compounds. The results presented here will be used in a subsequent calculation of some of the observed properties of these compounds.
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