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Zusammenfassung:
Results of ab initio generalized valence bond configuration interaction calculations on the N 1s photoelectron spectrum of a linear NiN2 cluster with the geometry optimized for the neutral ground state are reported. The energy difference between the two inequivalent nitrogen-core ionizations is determined to vary between ∼1.2 and ∼0.9 eV depending on the Ni-N2 internuclear distance and bond energy. We compare the calculated electron-binding-energy difference of the two N 1s ionizations with recent experimental results and show that the observed spectral function is determined primarily by the local bonding properties of the complex, i.e., by the inequivalency of the N 1s core holes.
