Toward complementary characterization of the chemical bond

2022
journal article
article
5
cris.lastimport.wos2024-04-09T19:03:03Z
dc.abstract.enA precise discussion of a single bond requires consideration of two-particle wave function for the particles involved. Here we define and determine rigorously the intrinsic covalency and connected characteristics of the canonical example of the H2 molecule. This is achieved by starting from an analytic form for the two-particle wave function for electrons forming the bond, in which we single out the atomic contribution (atomicity) in an unequivocal manner. The presence of the atomicity and ionicity factors complements the existing attributes of the bond. In this way, a gradual evolution of the molecular state to its two-atom correspondent is traced systematically with increasing interatomic distance. In effect, a direct relation to the onset of incipient Mott-Hubbard atomicity (Mottness) to the intrinsic covalency and ionicity is established. This goal is achieved formally by combining the single-particle wave function readjustment in the entangled state with a simultaneous determination of two-particle states in the particle (second quantization) representation.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.accessioned2023-01-12T11:20:41Z
dc.date.available2023-01-12T11:20:41Z
dc.date.issued2022pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number44pl
dc.description.physical10261-10266pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume13pl
dc.identifier.doi10.1021/acs.jpclett.2c02544pl
dc.identifier.eissn1948-7185pl
dc.identifier.projectOPUS UMO-2018/ 29/B/ST3/02646pl
dc.identifier.projectOPUS UMO-2021/41/B/ST3/04070pl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/305900
dc.languageengpl
dc.language.containerengpl
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.enchemical bondingpl
dc.subject.encovalent bondingpl
dc.subject.enmathematical methodspl
dc.subject.enquantum mechanicspl
dc.subject.enH2 moleculepl
dc.subject.enwave functionpl
dc.subtypeArticlepl
dc.titleToward complementary characterization of the chemical bondpl
dc.title.journalThe Journal of Physical Chemistry Letterspl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T19:03:03Z
dc.abstract.enpl
A precise discussion of a single bond requires consideration of two-particle wave function for the particles involved. Here we define and determine rigorously the intrinsic covalency and connected characteristics of the canonical example of the H2 molecule. This is achieved by starting from an analytic form for the two-particle wave function for electrons forming the bond, in which we single out the atomic contribution (atomicity) in an unequivocal manner. The presence of the atomicity and ionicity factors complements the existing attributes of the bond. In this way, a gradual evolution of the molecular state to its two-atom correspondent is traced systematically with increasing interatomic distance. In effect, a direct relation to the onset of incipient Mott-Hubbard atomicity (Mottness) to the intrinsic covalency and ionicity is established. This goal is achieved formally by combining the single-particle wave function readjustment in the entangled state with a simultaneous determination of two-particle states in the particle (second quantization) representation.
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
2023-01-12T11:20:41Z
dc.date.available
2023-01-12T11:20:41Z
dc.date.issuedpl
2022
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
44
dc.description.physicalpl
10261-10266
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
13
dc.identifier.doipl
10.1021/acs.jpclett.2c02544
dc.identifier.eissnpl
1948-7185
dc.identifier.projectpl
OPUS UMO-2018/ 29/B/ST3/02646
dc.identifier.projectpl
OPUS UMO-2021/41/B/ST3/04070
dc.identifier.uri
https://ruj.uj.edu.pl/xmlui/handle/item/305900
dc.languagepl
eng
dc.language.containerpl
eng
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
chemical bonding
dc.subject.enpl
covalent bonding
dc.subject.enpl
mathematical methods
dc.subject.enpl
quantum mechanics
dc.subject.enpl
H2 molecule
dc.subject.enpl
wave function
dc.subtypepl
Article
dc.titlepl
Toward complementary characterization of the chemical bond
dc.title.journalpl
The Journal of Physical Chemistry Letters
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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