KFU. Card publication. New Analytical Expressions to Account for the Spatial Distribution of Ligand Electron Density in Crystal Field Theory on Rare-Earth Ions

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NEW ANALYTICAL EXPRESSIONS TO ACCOUNT FOR THE SPATIAL DISTRIBUTION OF LIGAND ELECTRON DENSITY IN CRYSTAL FIELD THEORY ON RARE-EARTH IONS

Form of presentation

Articles in international journals and collections

Year of publication

2024

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Authors, employees of KFU

Eremin Mikhail Vasilevich, author

Authors, students KFU

Shafikova Aysylu Eduardovna, author

Bibliographic description in the original language

Popov D. V. New Analytical Expressions to Account for the Spatial Distribution of Ligand Electron Density in Crystal Field Theory on Rare-Earth Ions/ D. V. Popov, R. F. Likerov, A. E. Shafikova, M. V. Eremin, and R. M. Eremina // The Journal of Physical Chemistry C. -2024.

Annotation

Analytical expressions for contributions to crystal fields on rare-earth ions due to the spatial distribution of electron densities of f-electrons and ligands have been derived. Numerical calculations of intrinsic parameters a2 (2), a2 (4), and a2 (6) have been carried out on the Hartree−Fock wave functions of Nd3+−O2− and of Er3+−O2− pairs. The dependencies of the extended charge contribution to intrinsic parameters on the distance between ions are compared with those which are expected in the semiempirical model of exchange charges on the rare-earth ion−ligand bond.

Keywords

crystal field theory, rare-earth ions

The name of the journal

The Journal of Physical Chemistry C

URL

https://pubs.acs.org/10.1021/acs.jpcc.4c01028

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=300117&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Eremin Mikhail Vasilevich	ru_RU
dc.contributor.author	Shafikova Aysylu Eduardovna	ru_RU
dc.date.accessioned	2024-01-01T00:00:00Z	ru_RU
dc.date.available	2024-01-01T00:00:00Z	ru_RU
dc.date.issued	2024	ru_RU
dc.identifier.citation	Popov D. V. New Analytical Expressions to Account for the Spatial Distribution of Ligand Electron Density in Crystal Field Theory on Rare-Earth Ions/ D. V. Popov, R. F. Likerov, A. E. Shafikova, M. V. Eremin, and R. M. Eremina // The Journal of Physical Chemistry C. -2024.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=300117&p_lang=2	ru_RU
dc.description.abstract	The Journal of Physical Chemistry C	ru_RU
dc.description.abstract	Analytical expressions for contributions to crystal fields on rare-earth ions due to the spatial distribution of electron densities of f-electrons and ligands have been derived. Numerical calculations of intrinsic parameters a2 (2), a2 (4), and a2 (6) have been carried out on the Hartree−Fock wave functions of Nd3+−O2− and of Er3+−O2− pairs. The dependencies of the extended charge contribution to intrinsic parameters on the distance between ions are compared with those which are expected in the semiempirical model of exchange charges on the rare-earth ion−ligand bond.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	crystal field theory	ru_RU
dc.subject	rare-earth ions	ru_RU
dc.title	New Analytical Expressions to Account for the Spatial Distribution of Ligand Electron Density in Crystal Field Theory on Rare-Earth Ions	ru_RU
dc.type	Articles in international journals and collections	ru_RU