The effects of secondary ligands on the electronic structure of uranyl, UO2++, are investigated in a perturbing point ion model, making use of the relativistic Dirac-Slater molecular orbital (MO) approach. Variation of "crystal-field splittings" with primary U-O bond length is explored, relaxation of the uranyl MO's is taken into account by self-consistent iterations. The theoretical splittings are found to agree rather well with the x-ray photoemission spectroscopy (XPS) data of Veal et al. Comparison is made with optical data and reasons are given for the poor agreement.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry