КФУ. Карточка публикации. 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

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2024

Язык

английский

Авторы, студенты КФУ

Шафикова Айсылу Эдуардовна, автор

Библиографическое описание на языке оригинала

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.

Аннотация

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.

Ключевые слова

crystal field theory, rare-earth ions

Название журнала

The Journal of Physical Chemistry C

URL

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

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https://repository.kpfu.ru/?p_id=300117

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Шафикова Айсылу Эдуардовна	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/?p_id=300117	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	Статьи в зарубежных журналах и сборниках	ru_RU