Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules

2022
journal article
article
6
cris.lastimport.wos2024-04-09T20:44:36Z
dc.abstract.enWe analyze two-particle binding factors of $H_{2}$, $LiH$, and $HEH^{+}$ molecules/ions with the help of our original exact diagonalization ab initio approach. The interelectronic correlations are taken into account rigorously within the second quantization scheme for restricted basis of renormalized single-particle wave functions, i.e., with their size readjusted in the correlated state. This allows us to determine the many-particle covalency and ionicity factors in a natural and intuitive manner in terms of the microscopic single-particle and interaction parameters, also determined within our method. We discuss the limitations of those basic characteristics and introduce the concept of atomicity, corresponding to the Mott and Hubbard criterion concerning localization threshold in many-particle systems. This addition introduces an atomic ingredient into the electron states and thus removes a spurious behavior of covalency with the increasing interatomic distance, as well as provides a more complete physical interpretation of bonding.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznejpl
dc.affiliationSzkoła Doktorska Nauk Ścisłych i Przyrodniczychpl
dc.contributor.authorHendzel, Maciej - 234137 pl
dc.contributor.authorFidrysiak, Maciej - 378813 pl
dc.contributor.authorSpałek, Józef - 132018 pl
dc.date.accessioned2022-10-25T11:52:56Z
dc.date.available2022-10-25T11:52:56Z
dc.date.issued2022pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number18pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume55pl
dc.identifier.articleid185101pl
dc.identifier.doi10.1088/1361-6455/ac8298pl
dc.identifier.eissn1361-6455pl
dc.identifier.issn0953-4075pl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/302516
dc.languageengpl
dc.language.containerengpl
dc.pbn.affiliationDziedzina nauk ścisłych i przyrodniczych : nauki fizycznepl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeinne
dc.subject.enatomicity in moleculespl
dc.subject.enMottnesspl
dc.subject.enresonant covalencypl
dc.subject.enelectron correlationspl
dc.subject.enEDABI methodpl
dc.subtypeArticlepl
dc.titleMany-particle covalency, ionicity, and atomicity revisited for a few simple example moleculespl
dc.title.journalJournal of Physics. B, Atomic, Molecular, and Optical Physicspl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T20:44:36Z
dc.abstract.enpl
We analyze two-particle binding factors of $H_{2}$, $LiH$, and $HEH^{+}$ molecules/ions with the help of our original exact diagonalization ab initio approach. The interelectronic correlations are taken into account rigorously within the second quantization scheme for restricted basis of renormalized single-particle wave functions, i.e., with their size readjusted in the correlated state. This allows us to determine the many-particle covalency and ionicity factors in a natural and intuitive manner in terms of the microscopic single-particle and interaction parameters, also determined within our method. We discuss the limitations of those basic characteristics and introduce the concept of atomicity, corresponding to the Mott and Hubbard criterion concerning localization threshold in many-particle systems. This addition introduces an atomic ingredient into the electron states and thus removes a spurious behavior of covalency with the increasing interatomic distance, as well as provides a more complete physical interpretation of bonding.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznej
dc.affiliationpl
Szkoła Doktorska Nauk Ścisłych i Przyrodniczych
dc.contributor.authorpl
Hendzel, Maciej - 234137
dc.contributor.authorpl
Fidrysiak, Maciej - 378813
dc.contributor.authorpl
Spałek, Józef - 132018
dc.date.accessioned
2022-10-25T11:52:56Z
dc.date.available
2022-10-25T11:52:56Z
dc.date.issuedpl
2022
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
18
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
55
dc.identifier.articleidpl
185101
dc.identifier.doipl
10.1088/1361-6455/ac8298
dc.identifier.eissnpl
1361-6455
dc.identifier.issnpl
0953-4075
dc.identifier.uri
https://ruj.uj.edu.pl/xmlui/handle/item/302516
dc.languagepl
eng
dc.language.containerpl
eng
dc.pbn.affiliationpl
Dziedzina nauk ścisłych i przyrodniczych : nauki fizyczne
dc.rights*
Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa
dc.rights.licence
CC-BY
dc.rights.uri*
http://creativecommons.org/licenses/by/4.0/legalcode.pl
dc.share.type
inne
dc.subject.enpl
atomicity in molecules
dc.subject.enpl
Mottness
dc.subject.enpl
resonant covalency
dc.subject.enpl
electron correlations
dc.subject.enpl
EDABI method
dc.subtypepl
Article
dc.titlepl
Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules
dc.title.journalpl
Journal of Physics. B, Atomic, Molecular, and Optical Physics
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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