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キーワード:
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要旨:
The appearance of satellite structure in outer and inner valence shell photoemission spectra of transition metal compounds and adsorbate systems is investigated by application of a manybody Green function technique on SCF-MO-CNDO one-particle wave functions. Three model systems, namely Ni-CO, Ni-N2 (linear and bridged) are studied with respect to the uncoordinated ligands. The numerical results are shown to be interpretable in a simple, transparent scheme, based on one-particle considerations and interacting configurations. From our results, we conclude that the appearance of satellite structure is mainly connected with metal to ligand charge transfer excitations and intra-ligand excitations. Furthermore it is shown that different relaxation behaviour of 5 σ and 1 π orbitals in coordinated CO and N2 has to be expected.
