Ab initio theory of the electronic structure and spectra of impurity nl ions

Abstract

The fundamentals of the theory of the electronic structure of impurity clusters and the results of numerical calculations for the iron-, lanthanum-, and actinium-group ions in Me +n : [L]k clusters are presented. The effects of the interionic distance and ligands in the Me +n : [L]k clusters on the electronic structure of the nl N and nl N−1 n′l′ configurations of the 3d, 4f, and 5f ions are considered. The correspondence between the optical and x-ray spectra of different impurity crystals is also analyzed.