Degree of atomicity in the chemical bonding : why return to the H2 molecule?

2023
journal article
article
dc.abstract.enWe analyze two-particle binding factors for the case of the H2 molecule with the help of our original exact diagonalization ab initio approach. Explicitly, we redefine the many-particle covalency and ionicity factors as a function of interatomic distance. Insufficiency of those basic characteristics is stressed, and the concept of atomicity is introduced and corresponds to the Mott and Hubbard criteria concerning the electron localization in many-particle systems. This additional characteristic introduces atomic ingredients into the essentially molecular states and thus eliminates a spurious behavior of the standard covalency factor with the increasing interatomic distance, and also provides a physical reinterpretation of the chemical bond’s nature.pl
dc.affiliationSzkoła Doktorska Nauk Ścisłych i Przyrodniczychpl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznejpl
dc.contributor.authorHendzel, Maciej - 234137 pl
dc.contributor.authorSpałek, Józef - 132018 pl
dc.date.accessioned2023-05-19T13:04:16Z
dc.date.available2023-05-19T13:04:16Z
dc.date.issued2023pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number2pl
dc.description.physical189-194pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume143pl
dc.identifier.eissn1898-794Xpl
dc.identifier.issn0587-4246pl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/311502
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa - Użycie niekomercyjne - Bez utworów zależnych 4.0 Międzynarodowa*
dc.rights.licenceCC-BY-NC-ND
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/legalcode.pl*
dc.share.typeotwarte czasopismo
dc.subject.enatomicitypl
dc.subject.enhydrogen moleculepl
dc.subject.enexact diagonalization ab initiopl
dc.subject.enatomicitypl
dc.subtypeArticlepl
dc.titleDegree of atomicity in the chemical bonding : why return to the H2 molecule?pl
dc.title.journalActa Physica Polonica. Apl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
We analyze two-particle binding factors for the case of the H2 molecule with the help of our original exact diagonalization ab initio approach. Explicitly, we redefine the many-particle covalency and ionicity factors as a function of interatomic distance. Insufficiency of those basic characteristics is stressed, and the concept of atomicity is introduced and corresponds to the Mott and Hubbard criteria concerning the electron localization in many-particle systems. This additional characteristic introduces atomic ingredients into the essentially molecular states and thus eliminates a spurious behavior of the standard covalency factor with the increasing interatomic distance, and also provides a physical reinterpretation of the chemical bond’s nature.
dc.affiliationpl
Szkoła Doktorska Nauk Ścisłych i Przyrodniczych
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznej
dc.contributor.authorpl
Hendzel, Maciej - 234137
dc.contributor.authorpl
Spałek, Józef - 132018
dc.date.accessioned
2023-05-19T13:04:16Z
dc.date.available
2023-05-19T13:04:16Z
dc.date.issuedpl
2023
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
2
dc.description.physicalpl
189-194
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
143
dc.identifier.eissnpl
1898-794X
dc.identifier.issnpl
0587-4246
dc.identifier.uri
https://ruj.uj.edu.pl/xmlui/handle/item/311502
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne - Bez utworów zależnych 4.0 Międzynarodowa
dc.rights.licence
CC-BY-NC-ND
dc.rights.uri*
http://creativecommons.org/licenses/by-nc-nd/4.0/legalcode.pl
dc.share.type
otwarte czasopismo
dc.subject.enpl
atomicity
dc.subject.enpl
hydrogen molecule
dc.subject.enpl
exact diagonalization ab initio
dc.subject.enpl
atomicity
dc.subtypepl
Article
dc.titlepl
Degree of atomicity in the chemical bonding : why return to the H2 molecule?
dc.title.journalpl
Acta Physica Polonica. A
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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