Discrete Variational Xα Cluster Calculations of Electronic Structure for Uranium Compounds

Abstract

The energy levels for (UO₈)¹²⁻ and (UX₆)ⁿ⁻ (X=N, O and S) clusters have been investigated using the self-consistent discrete variational (DV)-Xα method. The level structure, especially in valence band of anion p is greatly modified by taking account of potentials from surrounding ions, and agrees well with the experimental XPS spectra. The effects of self-consistency are small in the level structures of (UO₈)¹²⁻, but are very important in those of (UX₆)ⁿ⁻ clusters.