L. Sangaletti et al., A PROPER ANDERSON-HAMILTONIAN TREATMENT OF THE 3S PHOTOELECTRON-SPECTRA OF MNO, FEO, COO AND NIO, Chemical physics letters, 245(4-5), 1995, pp. 463-468
X-ray photoelectron spectra of the 3s core lines of NiO, CoO, FeO and
MnO obtained on high-quality single crystals are interpreted on the ba
sis of an impurity-cluster configuration-interaction model where the e
xchange and the intra-atomic M-shell charge redistribution energies ar
e evaluated ab initio, Good agreement between the experimental and cal
culated binding energies and the intensity of the spectral components
is obtained. These results clarify the interplay among the charge tran
sfer, exchange and intra-atomic charge redistribution effects on the s
pectral structure.