Effects of secondary ligands on the electronic structure of uranyls

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Abstract
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.