Abstract
An INDO molecular-orbital method developed for the treatment of systems involving 3d orbitals have been applied to transition metal carbonyl complexes Ni(CO)4, Cr(CO)6, and Fe(CO)3(butadiene). The Koopmanstheorem values of ionization potentials are found to be in excellent agreement with the observed photoelectronspectroscopic data, except for the cases where a considerable reorganization in electronic distribution accompanies the ionization process. The INDO molecular orbital functions compare well with those reported on the basis of ab initio calculations.
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