The molecular orbital theory by the method of DV-Xα is applied to investigate electronic states of electrons in the presence of the inner-shell hole. The hole is assumed to be at the center of the cluster which is composed of nine ions in the bcc structure. Using the present model, the hole potential born by missing an outermost inner-shell hole is found not to be atomic but extended to the cluster size. The result is applied to investigate the anomalous edge of absorption spectra and the related problem of heavy alkali metals with the inner-shell hole in the final state. Phase shifts for l = 2 and l = 3 of wavefunctions of conduction electrons due to the presence of the inner-shell hole in the final state are found to be negative. For Cs, we could not obtain phase shifts that are consistent with both the results of experiments on X-ray absorption and XPS.
ASJC Scopus subject areas
- Nuclear and High Energy Physics