Yu. A. Teterin, A. E. Putkov, M. V. Ryzhkov, K. I. Maslakov, A. Yu. Teterin, K. E. Ivanov, S. N. Kalmykov, V. G. Petrov, “Chemical bond in FmO<sub>2</sub>”, Mendeleev Commun., 2023, Volume 33, Issue 5,Pages <nobr>605

This article is cited in 1 paper

Communications

Chemical bond in FmO₂

Yu. A. Teterin^ab, A. E. Putkov^ab, M. V. Ryzhkov^c, K. I. Maslakov^a, A. Yu. Teterin^b, K. E. Ivanov^b, S. N. Kalmykov^a, V. G. Petrov^a

^a Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b National Research Centre 'Kurchatov Institute', Moscow, Russian Federation
^c Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation

Abstract: The density of electronic states and the XPS spectrum of FmO₂ valence electrons in the binding energy range from 0 to ∼40 eV have been calculated by the fully relativistic method of discrete variation. It is shown that the electrons of the outer and inner valence molecular orbitals (MOs) with binding energies from 0 to ∼15 eV and from ∼15 to ∼40 eV, respectively, contribute to the complex structure of the XPS spectrum of FmO₂. The FmO₂ MO diagram was constructed and the contribution of the electrons of the outer and inner valence MOs to the chemical bond was estimated.

Keywords: FmO₂, chemical bond, electronic structure, XPS spectrum of valence electrons, relativistic method of discrete variation.

Language: English

DOI: 10.1016/j.mencom.2023.09.004

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