Electronic Structure and Nature of Chemical Bonds in BkO2

Autor:	Kirill E. Ivanov, Mikhail V. Ryzhkov, Konstantin I. Maslakov, Vladimir G. Petrov, Stepan N. Kalmykov, Yu. A. Teterin, A. Yu. Teterin, A. E. Putkov
Rok vydání:	2021
Předmět:	Condensed Matter::Materials Science Materials science Valence (chemistry) Chemical bond Photoemission spectroscopy Covalent bond Crystal field theory Molecular orbital Electronic structure Physical and Theoretical Chemistry Valence electron Molecular physics
Zdroj:	Russian Journal of Physical Chemistry A. 95:1169-1176
ISSN:	1531-863X 0036-0244
DOI:	10.1134/s0036024421060212
Popis:	The first calculations of the electronic structure and X-ray photoelectron spectrum (XPS) of valence electrons of BkO2 in the 0 to ~50 eV range of binding energies are made via relativistic discrete-variational method (RDV). Satisfactory agreement is established between the calculated and experimental spectra of this dioxide, obtained in the works of other authors. A quantitative molecular orbitals (MO) scheme is constructed that allows us to understand the nature of the chemical bonds and the structure of the XPS of valence electrons in BkO2. In contrast to the concepts of the crystal field theory, the effects of covalence in BkO2 are considerable and result in strong overlapping not only of the Bk6d, but of Bk6p, 5f atomic orbitals (AO) with ligand orbitals as well. It is found that the electrons of inner valence molecular orbitals (IVMO) weaken the chemical bonds caused by the electrons of outer valence molecular orbitals (OVMO) by 28%.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1c835e10eea21cc2f32491807ea4c604 https://doi.org/10.1134/s0036024421060212 Zobrazit plný text záznamu Full text from SpringerLink