Russian Journal of Physical Chemistry A, volume 95, issue 6, pages 1169-1176
Electronic Structure and Nature of Chemical Bonds in BkO2
Putkov A E
1
,
Teterin Yu.A.
1, 2
,
Ryzhkov M.V.
3
,
Teterin A.Yu.
2
,
Maslakov K I
1
,
Ivanov K.E.
2
,
Kalmykov S N
1, 2
,
Publication type: Journal Article
Publication date: 2021-06-15
Quartile SCImago
Q4
Quartile WOS
Q4
Impact factor: 0.7
ISSN: 00360244, 1531863X
Physical and Theoretical Chemistry
Abstract
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%.
Citations by journals
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1
2
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Russian Journal of Inorganic Chemistry
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Russian Journal of Inorganic Chemistry
2 publications, 40%
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Doklady Physical Chemistry
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Doklady Physical Chemistry
1 publication, 20%
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Journal of Structural Chemistry
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Journal of Structural Chemistry
1 publication, 20%
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Mendeleev Communications
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Mendeleev Communications
1 publication, 20%
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1
2
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Citations by publishers
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1
2
3
4
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Pleiades Publishing
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Pleiades Publishing
4 publications, 80%
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Elsevier
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Elsevier
1 publication, 20%
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1
2
3
4
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Putkov A. E. et al. Electronic Structure and Nature of Chemical Bonds in BkO2 // Russian Journal of Physical Chemistry A. 2021. Vol. 95. No. 6. pp. 1169-1176.
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Putkov A. E., Teterin Y., Ryzhkov M., Teterin A., Maslakov K. I., Ivanov K., Kalmykov S. N., Petrov V. G. Electronic Structure and Nature of Chemical Bonds in BkO2 // Russian Journal of Physical Chemistry A. 2021. Vol. 95. No. 6. pp. 1169-1176.
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TY - JOUR
DO - 10.1134/S0036024421060212
UR - https://doi.org/10.1134%2FS0036024421060212
TI - Electronic Structure and Nature of Chemical Bonds in BkO2
T2 - Russian Journal of Physical Chemistry A
AU - Putkov, A E
AU - Teterin, Yu.A.
AU - Ryzhkov, M.V.
AU - Teterin, A.Yu.
AU - Maslakov, K I
AU - Ivanov, K.E.
AU - Kalmykov, S N
AU - Petrov, V. G.
PY - 2021
DA - 2021/06/15 00:00:00
PB - Pleiades Publishing
SP - 1169-1176
IS - 6
VL - 95
SN - 0036-0244
SN - 1531-863X
ER -
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@article{2021_Putkov,
author = {A E Putkov and Yu.A. Teterin and M.V. Ryzhkov and A.Yu. Teterin and K I Maslakov and K.E. Ivanov and S N Kalmykov and V. G. Petrov},
title = {Electronic Structure and Nature of Chemical Bonds in BkO2},
journal = {Russian Journal of Physical Chemistry A},
year = {2021},
volume = {95},
publisher = {Pleiades Publishing},
month = {jun},
url = {https://doi.org/10.1134%2FS0036024421060212},
number = {6},
pages = {1169--1176},
doi = {10.1134/S0036024421060212}
}
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MLA
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Putkov, A. E., et al. “Electronic Structure and Nature of Chemical Bonds in BkO2.” Russian Journal of Physical Chemistry A, vol. 95, no. 6, Jun. 2021, pp. 1169-1176. https://doi.org/10.1134%2FS0036024421060212.