Study by high-temperature photoelectron spectroscopy of the electronic structure of the transition metal difluorides, CuF2 and ZnF2
Abstract
The He I and He II photoelectron spectra of ZnF2 and CuF2 have been recorded and interpreted with the aid of ab initio molecular orbital calculations and a configuration interaction method. In copper difluoride configurations derived from metal 3d and ligand 2p ionizations make significant contributions to the low-lying states of CuF2+. In contrast, however, in the case of zinc difluoride the first four ionic states arise from F 2p ionization and are well separated from the ionic states arising from metal 3d ionization. All the evidence suggests that the 3d orbitals in CuF2 are valence in character whereas in ZnF2 they behave as core orbitals.