Limitations of the equivalent core model for understanding core-level spectroscopies.
P. S. Bagus, C. Sousa, F. Illas.
Phys. Chem. Chem. Phys. 22(2020) 22617.
Scheme of the light absorbance and electron excitaiton on a surface, addressed here by the core-hole theory and the equivalent core model.
In the present study a detailed comparison of the electronic structure provided from rigorous core-hole theory and from the equivalent core, Z + 1 approximation, is carried out to assess the latter validity and the utility, revealing a qualitative view of initial and core-hole electronic structures, yet fails distinguishing between initial and final state contributions to the binding energy shifts, with the concomitant threat of incorrectly assigning them, as the Z + 1 model stresses the role of final state effects.