ELECTRONIC STRUCTURE OF NoO2

被引：0

作者：

Teterin, Yu. A. ^{[1
,2
]}

Ryzhkov, M. V. ^{[3
]}

Putkov, A. E. ^{[2
]}

Maslakov, K. I. ^{[1
]}

Teterin, A. Yu. ^{[2
]}

Ivanov, K. E. ^{[2
]}

Kalmykov, S. N. ^{[1
]}

Petrov, V. G. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Moscow, Russia

[2] Kurchatov Inst, Natl Res Ctr, Moscow, Russia

[3] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2024年 / 65卷 / 09期

关键词：

actinide dioxides; NoO2; electronic structure; outer and inner valence molecular orbitals (OVMO and IVMO); RDV method; structures of valence-band XPS spectra; MOLECULES;

D O I：

10.1134/S0022476624090105

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of NoO2 and the valence-band X-ray photoelectron spectrum (XPS) in the energy range from 0 eV to similar to 40 eV are calculated by the relativistic discrete variation method. Significant covalency effects are observed in NoO2, which are due to a considerable overlap of not only No 6d AO but also No 6p and No 5f AOs with oxygen orbitals. The MO histogram and scheme are derived, which enable the comprehension of features of the chemical bond nature and the structure of the XPS spectrum of valence electrons in NoO2.

引用

页码：1794 / 1804

页数：11

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