MSXα calculation of the electronic structure of Cu+ and Ag+ ions in lithium chloride single crystal

1 September 1986

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 85 (5) , 2784-2790
https://doi.org/10.1063/1.451035

Abstract

The multiple‐scattering Xα method applied to an embedded (MCl₆)⁵⁻ cluster (M=Ag,Cu) is used to describe the electronic structure of Ag⁺ and Cu⁺ in the LiCl crystal. Several calculations have been performed with different impurity–ligand distances in order to reach the equilibrium distance. The vibrational energy of the breathing mode is deduced from the total energy variation of the cluster vs the bond distance. The multiplet level diagrams obtained after a calculation of spin‐orbit interactions are shown and compared with the spectroscopic features.

Keywords

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