Electronic structure of mono- and dioxides of thorium and uranium

V. A. Gubanov*, A. Rosén, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Calculations of electronic structure for clusters ThO610-, UO610-, ThO812-, and UO812- in thorium and uranium mono- and dioxides have been carried out, in the one-electron local density approximation. Spin polarization and relativistic effects are studied. Energy level diagrams, charge and spin densities, and electronic configurations of metal atoms have been obtained. It is shown that for the valence levels, relativistic splittings are quite small, but they are very essential for describing metal 6p levels. Chemical bonding effects in thorium and uranium oxides are studied. It is shown that 5f metal orbitals significantly hybridize with ligands and take part in chemical bonding. Strong hybridization of 5f and 6p metal orbitals also takes place. The MO diagrams obtained are compared with the experimental X-ray photoelectron spectra of UO2 and ThO2, and with optical spectra of UO2. Calculations of XPS line shapes have been carried out; the calculated results agree well with experiment.

Original languageEnglish (US)
Pages (from-to)975-986
Number of pages12
JournalJournal of Inorganic and Nuclear Chemistry
Volume41
Issue number7
DOIs
StatePublished - Jan 1 1979

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Thorium Dioxide
Thorium
thorium
dioxides
Uranium
uranium
Electronic structure
Metals
electronic structure
metals
thorium oxides
diagrams
uranium oxides
orbitals
Local density approximation
Spin polarization
relativistic effects
Photoelectrons
Electron energy levels
line shape

Cite this

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abstract = "Calculations of electronic structure for clusters ThO610-, UO610-, ThO812-, and UO812- in thorium and uranium mono- and dioxides have been carried out, in the one-electron local density approximation. Spin polarization and relativistic effects are studied. Energy level diagrams, charge and spin densities, and electronic configurations of metal atoms have been obtained. It is shown that for the valence levels, relativistic splittings are quite small, but they are very essential for describing metal 6p levels. Chemical bonding effects in thorium and uranium oxides are studied. It is shown that 5f metal orbitals significantly hybridize with ligands and take part in chemical bonding. Strong hybridization of 5f and 6p metal orbitals also takes place. The MO diagrams obtained are compared with the experimental X-ray photoelectron spectra of UO2 and ThO2, and with optical spectra of UO2. Calculations of XPS line shapes have been carried out; the calculated results agree well with experiment.",
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Electronic structure of mono- and dioxides of thorium and uranium. / Gubanov, V. A.; Rosén, A.; Ellis, D. E.

In: Journal of Inorganic and Nuclear Chemistry, Vol. 41, No. 7, 01.01.1979, p. 975-986.

Research output: Contribution to journalArticle

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T1 - Electronic structure of mono- and dioxides of thorium and uranium

AU - Gubanov, V. A.

AU - Rosén, A.

AU - Ellis, D. E.

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N2 - Calculations of electronic structure for clusters ThO610-, UO610-, ThO812-, and UO812- in thorium and uranium mono- and dioxides have been carried out, in the one-electron local density approximation. Spin polarization and relativistic effects are studied. Energy level diagrams, charge and spin densities, and electronic configurations of metal atoms have been obtained. It is shown that for the valence levels, relativistic splittings are quite small, but they are very essential for describing metal 6p levels. Chemical bonding effects in thorium and uranium oxides are studied. It is shown that 5f metal orbitals significantly hybridize with ligands and take part in chemical bonding. Strong hybridization of 5f and 6p metal orbitals also takes place. The MO diagrams obtained are compared with the experimental X-ray photoelectron spectra of UO2 and ThO2, and with optical spectra of UO2. Calculations of XPS line shapes have been carried out; the calculated results agree well with experiment.

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