The factors which influence chemical shifts are examined in order to elucidate the cause of the anomalous chemical shifts for Cd and Ag oxides. The effects of extra-atomic relaxation are accounted for using a procedure employing experimental Auger and binding energies. Atomic partial ionic charges for some simple Cd, Ag, and Zn compounds are calculated from experimental binding energies using a model which includes the effects of lattice potentials and extra-atomic relaxation. Inclusion of extra-atomic relaxation effects did not have a drastic effect on the relative ionicities computed for these selected compounds. However, for CdO, a large extra-atomic relaxation energy contribution reduces the binding energy by 0.5 eV more than is predicted from nearest neighbor electronegativity arguments.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry