Journal of Structural Chemistry, volume 62, issue 12, pages 1846-1856
ELECTRONIC STRUCTURE OF DIOXIDE CfO2
Putkov A E
1, 2
,
Maslakov K I
1
,
Teterin Yu.A.
1, 2
,
Ryzhkov M.V.
3
,
Teterin A.Yu.
2
,
Ivanov K.E.
2
,
Kalmykov S N
1, 2
,
Publication type: Journal Article
Publication date: 2021-12-24
Journal:
Journal of Structural Chemistry
Quartile SCImago
Q4
Quartile WOS
Q4
Impact factor: 0.8
ISSN: 00224766, 15738779
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The electronic structure of CfO2 is calculated in the fully relativistic cluster approximation of the discrete variation method (RDV). Theoretical X-ray photoelectron spectroscopy (XPS) spectrum of valence electrons is obtained in the range of electron binding energies 0 -…~40 eV. It is shown that outer valence molecular orbitals (OVMOs) in the energy range 0 -…~15 eV are formed by atomic orbitals Cf 5f and Cf 6p. The inner valence molecular orbitals (IVMOs) in the energy range ~15 -…~40 eV are formed mainly by Cf 6p3/2 and O 2s AOs. Significant covalent effects in CfO2 are due to the strong overlap of AOs with the ligand′s orbitals such as Cf 6d as well as Cf 5f and Cf 6p. The structure of MOs formed by Cf 6d, 7s, and 7p AOs differs only slightly from those of dioxides of lighter actinides. These MOs, together with those containing O 2s and O 2p AOs, form a “rigid framework” where MOs containing An 5f AOs move. We suggest a theoretical scheme of MOs that allows understanding the nature of chemical bonding and the structure of the XPS spectrum of valence electrons in CfO2.
Citations by journals
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1
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Russian Journal of Inorganic Chemistry
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Russian Journal of Inorganic Chemistry
1 publication, 50%
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Journal of Structural Chemistry
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Journal of Structural Chemistry
1 publication, 50%
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1
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Citations by publishers
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1
2
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Pleiades Publishing
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Pleiades Publishing
2 publications, 100%
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1
2
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- Statistics recalculated weekly.
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Putkov A. E. et al. ELECTRONIC STRUCTURE OF DIOXIDE CfO2 // Journal of Structural Chemistry. 2021. Vol. 62. No. 12. pp. 1846-1856.
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Putkov A. E., Maslakov K. I., Teterin Y., Ryzhkov M., Teterin A., Ivanov K., Kalmykov S. N., Petrov V. G. ELECTRONIC STRUCTURE OF DIOXIDE CfO2 // Journal of Structural Chemistry. 2021. Vol. 62. No. 12. pp. 1846-1856.
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TY - JOUR
DO - 10.1134/S0022476621120040
UR - https://doi.org/10.1134%2FS0022476621120040
TI - ELECTRONIC STRUCTURE OF DIOXIDE CfO2
T2 - Journal of Structural Chemistry
AU - Putkov, A E
AU - Maslakov, K I
AU - Teterin, Yu.A.
AU - Ryzhkov, M.V.
AU - Ivanov, K.E.
AU - Kalmykov, S N
AU - Petrov, V. G.
AU - Teterin, A.Yu.
PY - 2021
DA - 2021/12/24 00:00:00
PB - Pleiades Publishing
SP - 1846-1856
IS - 12
VL - 62
SN - 0022-4766
SN - 1573-8779
ER -
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@article{2021_Putkov,
author = {A E Putkov and K I Maslakov and Yu.A. Teterin and M.V. Ryzhkov and K.E. Ivanov and S N Kalmykov and V. G. Petrov and A.Yu. Teterin},
title = {ELECTRONIC STRUCTURE OF DIOXIDE CfO2},
journal = {Journal of Structural Chemistry},
year = {2021},
volume = {62},
publisher = {Pleiades Publishing},
month = {dec},
url = {https://doi.org/10.1134%2FS0022476621120040},
number = {12},
pages = {1846--1856},
doi = {10.1134/S0022476621120040}
}
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MLA
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Putkov, A. E., et al. “ELECTRONIC STRUCTURE OF DIOXIDE CfO2.” Journal of Structural Chemistry, vol. 62, no. 12, Dec. 2021, pp. 1846-1856. https://doi.org/10.1134%2FS0022476621120040.