Simple view
Full metadata view
Authors
Statistics
Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules
atomicity in molecules
Mottness
resonant covalency
electron correlations
EDABI method
We analyze two-particle binding factors of
cris.lastimport.wos | 2024-04-09T20:44:36Z | |
dc.abstract.en | 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. | pl |
dc.affiliation | Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznej | pl |
dc.affiliation | Szkoła Doktorska Nauk Ścisłych i Przyrodniczych | pl |
dc.contributor.author | Hendzel, Maciej - 234137 | pl |
dc.contributor.author | Fidrysiak, Maciej - 378813 | pl |
dc.contributor.author | Spałek, Józef - 132018 | pl |
dc.date.accessioned | 2022-10-25T11:52:56Z | |
dc.date.available | 2022-10-25T11:52:56Z | |
dc.date.issued | 2022 | pl |
dc.date.openaccess | 0 | |
dc.description.accesstime | w momencie opublikowania | |
dc.description.number | 18 | pl |
dc.description.version | ostateczna wersja wydawcy | |
dc.description.volume | 55 | pl |
dc.identifier.articleid | 185101 | pl |
dc.identifier.doi | 10.1088/1361-6455/ac8298 | pl |
dc.identifier.eissn | 1361-6455 | pl |
dc.identifier.issn | 0953-4075 | pl |
dc.identifier.uri | https://ruj.uj.edu.pl/xmlui/handle/item/302516 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.pbn.affiliation | Dziedzina nauk ścisłych i przyrodniczych : nauki fizyczne | pl |
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.en | atomicity in molecules | pl |
dc.subject.en | Mottness | pl |
dc.subject.en | resonant covalency | pl |
dc.subject.en | electron correlations | pl |
dc.subject.en | EDABI method | pl |
dc.subtype | Article | pl |
dc.title | Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules | pl |
dc.title.journal | Journal of Physics. B, Atomic, Molecular, and Optical Physics | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |
* The migration of download and view statistics prior to the date of April 8, 2024 is in progress.
Views
4
Views per month
Views per city
Downloads
Open Access