Molecular-orbital calculations on transition-metal complexes: Charge-transfer transitions and the interpretation of photoelectron spectra

The results of some molecular-orbital calculations on some transition-metal complexes according to a novel all-valence electron method are summarized. A comparison is made between the calculated and experimental charge-transfer spectra. In addition, attention is drawn to the remarkable sequence of the energy levels and the resulting consequences for the interpretation of photoelectron spectra.