Abstract
An SCF Xα SW calculation using overlapping spheres has been carried out for ferrocene. The agreement with the observed optical absorption spectrum, both for d<d transitions and charge<transfer excitations, is excellent. The calculated ionization spectrum agrees well with experimental measurements, leading, however, to a different interpretation for the two lowest ionization potentials. The level ordering for the highest occupied orbitals in ferrocene and the lowest unoccupied orbital is found to be: e 1g(π-Cp) e 1u(π-Cp) e 2g(3d) a 1g(3d) * 1g(3d).
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