The Valence XPS Structure and the Nature of Chemical Bond in CmO2

In the approximation of the relativistic discrete variation method, the valence X-ray photoelectron spectrum of CmO 2 was calculated, and satisfactory agreement with the structure of the experimental spectrum was found. It was shown that the structure of the spectrum is due to the electrons of the o...

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Bibliographic Details
Published in:Radiochemistry (New York, N.Y.) N.Y.), 2021-08, Vol.63 (4), p.401-412
Main Authors: Putkov, A. E., Teterin, Yu. A., Ryzhkov, M. V., Maslakov, K. I., Teterin, A. Yu, Ivanov, K. E., Kalmykov, S. N., Petrov, V. G.
Format: Article
Language:English
Subjects:
Chemical bonds
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Curium
Electrons
Mathematical analysis
Molecular orbitals
Nuclear Chemistry
Photoelectrons
X ray photoelectron spectroscopy
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Summary:In the approximation of the relativistic discrete variation method, the valence X-ray photoelectron spectrum of CmO 2 was calculated, and satisfactory agreement with the structure of the experimental spectrum was found. It was shown that the structure of the spectrum is due to the electrons of the outer (from 0 to ~15 eV) and inner (from ~15 to ~35 eV) valence molecular orbitals, which leads to an increase in the covalency of the chemical bond in CmO 2 . The effective charge of curium in CmO 2 was determined, and the contribution of various electrons to the chemical bond was evaluated. A semiempirical scheme of molecular orbitals for CmO 2 was constructed.
ISSN:1066-3622
1608-3288
DOI:10.1134/S1066362221040020