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Abstract <p>The electronic structure and the X-ray photoelectron spectrum of the valence electrons of the LrO<sub>8</sub> cluster—a fragment of the lawrencium dioxide lattice—have been calculated by the relativistic discrete variational method. A scheme of the valence molecular orbitals in the binding energy range 0 to ~50 eV has been built. The outer valence molecular orbitals (OVMO) are made up largely of the Lr6<i>d</i> and 5<i>f</i> and O2<i>p</i> atomic orbitals, and the inner valence molecular orbitals (IVMO) are made up of the Lr6<i>p</i><sub>3/2</sub> and O2<i>s</i> atomic orbitals. The MO scheme contributes to the understanding of the chemical bond nature and the valence XPS spectrum of the LrO<sub>8</sub> cluster. The relative contribution of the OVMO and IVMO electrons to the covalent component of chemical bond has been evaluated. The valence XPS spectrum of the LrO<sub>8</sub> cluster has been compared to those of AnO<sub>2</sub> of other actinides.</p>

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Electronic Structure of the LrO8 Cluster

  • 期刊论文

  • 发表日期：

    2025年7月1日

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  • Yu. A. Teterin,
  • M. V. Ryzhkov,
  • A. E. Putkov,
  • K. I. Maslakov,
  • A. Yu. Teterin,
  • K. E. Ivanov,
  • S. N. Kalmykov,
  • V. G. Petrov

摘要

Abstract

The electronic structure and the X-ray photoelectron spectrum of the valence electrons of the LrO8 cluster—a fragment of the lawrencium dioxide lattice—have been calculated by the relativistic discrete variational method. A scheme of the valence molecular orbitals in the binding energy range 0 to ~50 eV has been built. The outer valence molecular orbitals (OVMO) are made up largely of the Lr6d and 5f and O2p atomic orbitals, and the inner valence molecular orbitals (IVMO) are made up of the Lr6p3/2 and O2s atomic orbitals. The MO scheme contributes to the understanding of the chemical bond nature and the valence XPS spectrum of the LrO8 cluster. The relative contribution of the OVMO and IVMO electrons to the covalent component of chemical bond has been evaluated. The valence XPS spectrum of the LrO8 cluster has been compared to those of AnO2 of other actinides.