Effects of secondary ligands on the electronic structure of uranyls

Journal Article · Wed Sep 15 04:00:00 EDT 1976 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.433354· OSTI ID:7356832

Walch, P F; Ellis, D E

The effects of secondary ligands on the electronic structure of uranyl, UO/sub 2//sup 2 +/, 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. (AIP)

• Research Organization: Lewis University, Lockport, Illinois 60441
• OSTI ID: 7356832
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 65:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400702* -- Radiochemistry & Nuclear Chemistry-- Properties of Radioactive Materials
ACTINIDE COMPLEXES
ACTINIDE COMPOUNDS
CHALCOGENIDES
COMPLEXES
CRYSTAL FIELD
ELECTRONIC STRUCTURE
LIGANDS
MOLECULAR ORBITAL METHOD
OXIDES
OXYGEN COMPOUNDS
URANIUM COMPLEXES
URANIUM COMPOUNDS
URANIUM OXIDES
URANYL COMPLEXES