Discrete-variational Dirac–Slater calculations on the valence band XPS for α-uranium metal

We have performed relativistic molecular orbital calculations for the valence band structure of α-uranium metal, using the discrete-variational Dirac–Slater (DV-DS) method. We have used a U9 model cluster for the calculation of the bulk electronic structure of α-uranium metal. The calculated valence X-ray photoelectron spectrum (XPS) which is obtained from the U9 model cluster agrees well with the experimental spectrum. The peaks in the experimental spectrum are assigned to atomic components on the basis of the partial density of states (pDOS) for uranium atomic orbitals (AOs).