ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .3. LOW-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL CYCLOBUTADIENE
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The He(I) and He(II) photoelectron spectrum of iron tricarbonyl cyclobutadiene are reported and interpreted with the aid of ab initio SCF MO calculations. The bonding in the complex is calculated to be similar to that in iron tricarbonyl butadiene , and as in the case of this molecule the assignment of the photoelectron spectrum is assisted by the relative intensities of the He(I) and He(II) spectra. The application of Koopmans' theorem to the interpretation of the bands arising from the metal MO's is again found to be inaccurate. 1975 Taylor & Francis Group, LLC.