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.
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Walch et al. (1976) studied this question.
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