The electronic structure of the LrO 8  cluster

Y. A. Teterin; Тетерин Ю. А.; M. V. Ryzhkov; Рыжков М. В.; A. E. Putkov; Путков А. Е.; K. I. Maslakov; Маслаков К. И.; A. Y. Teterin; Тетерин А. Ю.; K. E. Ivanov; Иванов К. Е.; S. N. Kalmykov; Калмыков С. Н.; V. G. Petrov; Петров В. Г.

doi:10.31857/S0044457X25070102

The electronic structure of the LrO₈ cluster

Authors: Teterin Y.A.¹^,2, Ryzhkov M.V.³, Putkov A.E.¹, Maslakov K.I.¹, Teterin A.Y.², Ivanov K.E.², Kalmykov S.N.¹, Petrov V.G.¹
Affiliations:
1. M.V. Lomonosov Moscow State University
2. NRC “Kurchatov Institute”
3. Institute of Solid State Chemistry of Ural Dept. of RAS
Issue: Vol 70, No 7 (2025)
Pages: 945-952
Section: ФИЗИКО-ХИМИЧЕСКИЙ АНАЛИЗ НЕОРГАНИЧЕСКИХ СИСТЕМ
URL: https://journals.rcsi.science/0044-457X/article/view/306850
DOI: https://doi.org/10.31857/S0044457X25070102
EDN: https://elibrary.ru/jolczy
ID: 306850

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Abstract

Relativistic discrete variation calculations of the electronic structure and the X-ray photoelectron spectrum of the valence electrons of the LrO₈ were done. This cluster reflects the lattice fragment of lawrencium dioxides. A MO scheme of the valence molecular orbitals in the binding energy range 0 to ~50 eV was built. The Lr6d, 5f and O2p atomic orbitals were found to participate in the outer valence molecular orbitals (OVMO) formation, the Lr6p_3/2 and O2s — АО atomic orbitals were found to participate in the inner valence molecular orbitals (IVMO) formation. The MO scheme allows understanding the chemical bond nature and the valence XPS spectrum in the LrO₈ cluster. The relative contribution of the OVMO and IVMO electrons to the chemical bond covalence component was evaluated. A comparison with the valence XPS spectra of AnO₂ of other actinides was done.

Keywords

electronic structure of the LrO₈ cluster, chemical bond, discrete variation method, the structure of the XPS spectra of valence electrons

References

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