Discrete-variational Dirac-Slater calculations on the valence band XPS foralpha-uranium metal

We have performed relativistic molecular orbital calculations for the valen ce band structure of alpha-uranium metal, using the discrete-variational Di rac-Slater (DV-DS) method. We have used a U-9 model cluster for the calcula tion of the bulk electronic structure of alpha-uranium metal. The calculate d valence X-ray photoelectron spectrum (XPS) which is obtained from the U-9 model cluster agrees well with the experimental spectrum. The peaks in the experimental spectrum are assigned to atomic components on the basis of th e partial density of states (pDOS) for uranium atomic orbitals (AOs). (C) 2 000 Elsevier Science B.V. All rights reserved.