Charles W. Bauschlicher Jr., Constance J. Nelin, et al.
The Journal of Chemical Physics
Cluster model wavefunctions for the alkaline-earth oxides are analyzed to determine the origin of the trend of the chemical shifts of the binding energies, BEs, of the metal core levels. Two cancelling initial states mechanisms in the oxides are responsible for the trend. One is the increase of the BEs for the dication over the neutral atom. The second is the decrease of the free dication BEs due to the Madelung potential of the ionic oxides. The trend given by the sum of these two contributions to the chemical shifts is in full agreement with experiment. These mechanisms are electrostatic and do not involve chemical bonding effects. © 1992.
Charles W. Bauschlicher Jr., Constance J. Nelin, et al.
The Journal of Chemical Physics
Paul S. Bagus, Gianfranco Pacchioni, et al.
Chemical Physics Letters
Hans Ågren, Paul S. Bagus
JACS
Gianfranco Pacchioni, Giuseppe Cogliandro, et al.
International Journal of Quantum Chemistry