A reassignment of the al-k-alpha photoelectron spectra of the actinide tetrahalides UF4, ThF4, UCl4 and ThCl4 by relativistic local-density molecular-orbital calculations
Vanquickenborne, LG × Renders, A Pierloot, Kristine Devoghel, D Gorller-Walrand, C Goodman, Gl #
European Journal of Solid State and Inorganic Chemistry vol:28 pages:209-216
In a previous paper1 we described fully relativistic calculations for the actinide tetrahalides UF4, ThF4, UCl4 and ThCl4 using the Dirac-Slater local-density model. By describing the molecules with reasonable wave functions and charge densities, we were able to calculate transition state energies in good agreement with most features of the experimental gas-phase photoelectron spectra. For the Al-K-alpha spectra of the corresponding solids we now suggest a reassignment for some of the ionization bands corresponding to the deeper valence molecular orbitals.