Electronic structure of solid uranium tetrafluoride<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>UF</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>

Teterin, A. Yu.; Teterin, Yu. A.; Maslakov, K. I.; Панов, А. Д.; Ryzhkov, M. V.; Vukcevic, L.

doi:10.1103/physrevb.74.045101

Cited by 33 publications

(17 citation statements)

References 22 publications

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“…Additionally, it is well understood that the N 4,5 XAS Branching ratio value of metallic U is caused by 5f delocalization [4,25]. Finally, returning to cluster theory, Teterin and coworkers [21,22] describe UF 4 and UO 2 as having an inner and outer valence, with the 6p in the inner valence and the 5f in the outer valence. It seems clear that, in the solid, the 5f states are far more extended than the 6p and that non-spherical interactions are much more likely for the 5f states than the 6p states.…”

Section: Resultsmentioning

confidence: 99%

Observation of 5f intermediate coupling in uranium x-ray emission spectroscopy

Tobin

Nowak

et al. 2020

J. Phys. Commun.

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The first observation of Intermediate Coupling effects in the occupied 5f states has been made using x-ray Emission Spectroscopy (XES). In the past, the impact of Intermediate Coupling of the 5f states in actinides has long been observed and quantified, using x-ray Absorption Spectroscopy (XAS) to probe the unoccupied 5f states, providing great insight into the enigma of 5f electronic structure. However, no measure of its effects in the occupied states had been reported before this. Moreover, because the 5f occupied states in UF 4 are almost completely of 5f 5/2 character, the observed effect in XES is twice that in XAS for UF 4 .

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Section: Resultsmentioning

confidence: 99%

Observation of 5f intermediate coupling in uranium x-ray emission spectroscopy

Tobin

Nowak

et al. 2020

J. Phys. Commun.

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“…The shielding observed here for PuF 4 can be estimated from the experimental 19 F spectra using results from Hindermann and Cornell 30 to be +1809 ppm. X-ray photoelectron spectra (XPS) show evidence of a significant delocalization of one of the two 5f electrons in UF 4 , 17 and an admixture of 4f 0 5d 1 and 4f 1 configurations in CeF 4 . 39 No similar experiments have been reported in PuF 4 but covalency in the Pu-F bonds and mixed valency in this compound can be expected to induce non-zero isotropic shifts in PuF 4 and related actinide tetrafluorides.…”

Section: Resultsmentioning

confidence: 99%

Probing thePu4+magnetic moment inPuF4withF19

et al. 2016

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The magnetic fields produced by Pu 4+ centers have been measured by 19 F NMR spectroscopy to elucidate the Pu-F electronic interactions in polycrystalline PuF 4. Spectra acquired at applied fields of 2.35 and 7.05 T reveal a linear scaling of the 19 F lineshape. A model is presented that treats the linebroadening and shifts as due to dipolar fields produced by Pu valence electrons in localized non-interacting orbitals. Alternative explanations for the observed lineshape involving covalent Pu-F bonding, superexchange interactions, and electronic configurations with enhanced magnetic moments are considered.

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“…In our scheme, the size effect certainly takes place, however, as mentioned above the atomic positions correspond to those in fcc crystal and do not depend on the particular boundary conditions. In the last decade, a set of calculations showed that this approach can be used successfully for the description of some properties of the solid actinide compounds …”

Section: Computational and Experimental Methodsmentioning

confidence: 99%

Probing actinide electronic structure through pu cluster calculations

Ryzhkov

Mirmelstein

et al. 2013

Int J of Quantum Chemistry

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Calculations of the electronic structure of clusters of plutonium have been performed, within the framework of the relativistic discrete-variational method. These theoretical results and those calculated earlier for related systems have been compared to spectroscopic data produced in the experimental investigations of bulk systems, including photoelectron spectroscopy. Observation of the changes in the Pu electronic structure as a function of size provides powerful insight for aspects of bulk Pu electronic structure.

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Electronic structure of solid uranium tetrafluorideUF4

Cited by 33 publications

References 22 publications

Observation of 5f intermediate coupling in uranium x-ray emission spectroscopy

Observation of 5f intermediate coupling in uranium x-ray emission spectroscopy

Probing thePu4+magnetic moment inPuF4withF19

Probing actinide electronic structure through pu cluster calculations

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