Effects of secondary ligands on the electronic structure of uranyls

P. F. Walch; D. E. Ellis

doi:10.1063/1.433354

Effects of secondary ligands on the electronic structure of uranyls

P. F. Walch^*, D. E. Ellis

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

97 Scopus citations

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.

Original language	English (US)
Pages (from-to)	2387-2392
Number of pages	6
Journal	The Journal of Chemical Physics
Volume	65
Issue number	6
DOIs	https://doi.org/10.1063/1.433354
State	Published - 1976

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Effects of secondary ligands on the electronic structure of uranyls",

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.",

author = "Walch, {P. F.} and Ellis, {D. E.}",

year = "1976",

doi = "10.1063/1.433354",

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T1 - Effects of secondary ligands on the electronic structure of uranyls

AU - Walch, P. F.

AU - Ellis, D. E.

PY - 1976

Y1 - 1976

N2 - 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.

AB - 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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JF - Journal of Chemical Physics

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Effects of secondary ligands on the electronic structure of uranyls

Abstract

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