Home / Publications / Electronic structure and chemical bond in MdO2

Electronic structure and chemical bond in MdO2

Yurii Aleksandrovich Teterin 1, 2
Yurii Aleksandrovich Teterin
, 
Mikhail Vladimirovich Ryzhkov 3
Mikhail Vladimirovich Ryzhkov
, 
Andrei Evgenievich Putkov 1, 2
Andrei Evgenievich Putkov
,  , 
Anton Yur'evich Teterin 2
Anton Yur'evich Teterin
, 
Kirill Evgenievich Ivanov 2
Kirill Evgenievich Ivanov
,  , 
1 Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
2 National Research Centre 'Kurchatov Institute', Moscow, Russian Federation
3 Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation
10.1016/j.mencom.2024.10.011
Published 2024-10-22
Communication , Volume 34, Issue 6, 802-804
0
Share
Cite this
GOST
 | 
Cite this
GOST Copy
Teterin Y. A. et al. Electronic structure and chemical bond in MdO2 // Mendeleev Communications. 2024. Vol. 34. No. 6. pp. 802-804.
GOST all authors (up to 50) Copy
Teterin Y. A., Ryzhkov M. V., Putkov A. E., Maslakov K. I., Teterin A. Y., Ivanov K. E., Kalmykov S. N., Petrov V. G. Electronic structure and chemical bond in MdO2 // Mendeleev Communications. 2024. Vol. 34. No. 6. pp. 802-804.
RIS
 | 
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.mencom.2024.10.011
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.10.011
TI - Electronic structure and chemical bond in MdO2
T2 - Mendeleev Communications
AU - Teterin, Yurii Aleksandrovich
AU - Ryzhkov, Mikhail Vladimirovich
AU - Putkov, Andrei Evgenievich
AU - Maslakov, Konstantin Igorevich
AU - Teterin, Anton Yur'evich
AU - Ivanov, Kirill Evgenievich
AU - Kalmykov, Stepan Nikolaevich
AU - Petrov, Vladimir Gennadievich
PY - 2024
DA - 2024/10/22
PB - Mendeleev Communications
SP - 802-804
IS - 6
VL - 34
ER -
BibTex
 | 
Cite this
BibTex (up to 50 authors) Copy
@article{2024_Teterin,
author = {Yurii Aleksandrovich Teterin and Mikhail Vladimirovich Ryzhkov and Andrei Evgenievich Putkov and Konstantin Igorevich Maslakov and Anton Yur'evich Teterin and Kirill Evgenievich Ivanov and Stepan Nikolaevich Kalmykov and Vladimir Gennadievich Petrov},
title = {Electronic structure and chemical bond in MdO2},
journal = {Mendeleev Communications},
year = {2024},
volume = {34},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.10.011},
number = {6},
pages = {802--804},
doi = {10.1016/j.mencom.2024.10.011}
}
MLA
Cite this
MLA Copy
Teterin, Yurii Aleksandrovich, et al. “Electronic structure and chemical bond in MdO2.” Mendeleev Communications, vol. 34, no. 6, Oct. 2024, pp. 802-804. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.10.011.

Keywords

chemical bond
electronic structure
MdO2
relativistic method of discrete variation.
XPS spectrum of valence electrons

Abstract

The calculation of the electronic structure of MdO2 was carried out using the fully relativistic method of discrete variation (RDV), a scheme of molecular orbitals (MO) was built and a histogram of the spectrum of X-ray photoelectron spectroscopy (XPS) was constructed in the range of electron binding energies (BE) 0-∼40 eV. It was discovered that the complex structure of the XPS spectrum of valence electrons is associated with the formation of the outer valence molecular orbitals (OVMO, BE from 0 to ∼15 eV) and of the inner valence molecular orbitals (IVMO, BE from ∼15 to ∼40 eV). The effective charge of Md in MdO2 calculated from the MO compositions was equal to +0.50 electrons. IVMO electrons were found to weaken the bond formed by OVMO in MdO2 by ∼34%.

References

.
Relativistic molecular calculations in the Dirac–Slater model
Rosen A., Ellis D.E.
Journal of Chemical Physics, 1975
.
Self-consistent Dirac-Slater calculations for molecules and embedded clusters
Ellis D.E., Goodman G.L.
International Journal of Quantum Chemistry, 1984
.
Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations 2 ≤ Z ≤ 106
Huang K., Aoyagi M., Chen M.H., Crasemann B., Mark H.
Atomic Data and Nuclear Data Tables, 1976
.
Chemical Bonding
Mulliken R.S.
Annual Review of Physical Chemistry, 1978
.
Electronic structure and ionicity of actinide dioxides
Kelly P.J., Brooks M.S., Allen R.
Le Journal de Physique Colloques, 2007
.
Atomic electron binding energies
Sevier K.D.
Atomic Data and Nuclear Data Tables, 1979
.
Electronic structure and chemical bonding in PuO2
Teterin Y.A., Maslakov K.I., Teterin A.Y., Ivanov K.E., Ryzhkov M.V., Petrov V.G., Enina D.A., Kalmykov S.N.
Physical Review B, 2013
.
Dirac–Fock photoionization parameters for HAXPES applications
Trzhaskovskaya M.B., Yarzhemsky V.G.
Atomic Data and Nuclear Data Tables, 2018
.
Varshalovich D.A., Moskalev A.N., Khersonskii V.K.
1988
.
Photoionization cross-sections of ground and excited valence levels of actinides
Yarzhemsky V., Teterin A., Teterin Y., Trzhaskovskaya M.
Nuclear Technology and Radiation Protection, 2012
.
Emission of ThO2 valence electrons upon excitation with synchrotron radiation near the O 4,5(Th) resonance absorption threshold
Teterin A.Y., Ryzhkov M.V., Teterin Y.A., Maslakov K.I., Reich T., Molodtsov S.L.
Radiochemistry, 2009
.
The ESCA Spectra of Benzene and the Iso-electronic Series, Thiophene, Pyrrole and Furan
Gelius U., Allan C.J., Johansson G., Siegbahn H., Allison D.A., Siegbahn K.
Physica Scripta, 1971
.
Putkov A.E., Teterin Y.A., Trigub A.L., Yudintsev S.V., Stefanovskaya O.I., Ivanov K.E., Kalmykov S.N., Petrov V.G.
Mendeleev Communications, 2023
.
Teterin Y.A., Putkov A.E., Ryzhkov M.V., Maslakov K.I., Teterin A.Y., Ivanov K.E., Kalmykov S.N., Petrov V.G.
Mendeleev Communications, 2023
.
Epitaxial light actinide oxide thin films
Legg F., Harding L.M., Lewis J.C., Nicholls R., Green H., Steele H., Springell R.
Thin Solid Films, 2024
.
Crystal structure and magnetism of actinide oxides: A review
Rai B.K., Bretaña A., Morrison G., Greer R.D., Gofryk K., zur Loye H.
Reports on Progress in Physics, 2024
.
Contemporary Assessment of Energy Degeneracy in Orbital Mixing with Tetravalent f-Block Compounds
Pereiro F.A., Galley S.S., Jackson J.A., Shafer J.C.
Inorganic Chemistry, 2024