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The Thouless instability conditions in the binuclear iron complex 1 have been investigated by means of a semiempirical INDO approach. The behaviour of the restricted Hartree-Fock (HF) wave function with respect to singlet, non-singlet and complex variations of the orbitals is studied. The existence of a spin decoupled solution near the diamagnetic closed shell groundstate is demonstrated. The nature of the correlation processes (angular vs left-right) for the various orbital fluctuations is discussed.

The Validity of the Hartree-Fock (HF) Picture in Diamagnetic Binuclear Transition Metal Compounds: trans[(η 5 -C 5 H 5 )Fe(CO) 2 ] 2