Atomic shell structure from the single-exponential decay detector

2014
journal article
article
18
cris.lastimport.wos2024-04-09T18:39:47Z
dc.abstract.enThe density of atomic systems is analysed via the Single-Exponential Decay Detector (SEDD). SEDD is a scalar field designed to explore mathematical, rather than physical, properties of electron density. Nevertheless, it has been shown that SEDD can serve as a descriptor of bonding patterns in molecules as well as an indicator of atomic shells [P. de Silva, J. Korchowiec, and T. A. Wesolowski, ChemPhysChem13, 3462 (2012)]. In this work, a more detailed analysis of atomic shells is done for atoms in the Li–Xe series. Shell populations based on SEDD agree with the Aufbau principle even better than those obtained from the Electron Localization Function, which is a popular indicator of electron localization. A link between SEDD and the local wave vector is given, which provides a physical interpretation of SEDD.pl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorde Silva, Piotr - 126082 pl
dc.contributor.authorKorchowiec, Jacek - 129106 pl
dc.contributor.authorWesolowski, Tomasz A.pl
dc.date.accessioned2015-06-23T08:07:08Z
dc.date.available2015-06-23T08:07:08Z
dc.date.issued2014pl
dc.description.admin[AB] De Silva, Piotr 50000141pl
dc.description.physical164301 (1-8)pl
dc.description.volume140pl
dc.identifier.doi10.1063/1.4871501pl
dc.identifier.eissn1089-7690pl
dc.identifier.issn0021-9606pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/10045
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subtypeArticlepl
dc.titleAtomic shell structure from the single-exponential decay detectorpl
dc.title.journalThe Journal of Chemical Physicspl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T18:39:47Z
dc.abstract.enpl
The density of atomic systems is analysed via the Single-Exponential Decay Detector (SEDD). SEDD is a scalar field designed to explore mathematical, rather than physical, properties of electron density. Nevertheless, it has been shown that SEDD can serve as a descriptor of bonding patterns in molecules as well as an indicator of atomic shells [P. de Silva, J. Korchowiec, and T. A. Wesolowski, ChemPhysChem13, 3462 (2012)]. In this work, a more detailed analysis of atomic shells is done for atoms in the Li–Xe series. Shell populations based on SEDD agree with the Aufbau principle even better than those obtained from the Electron Localization Function, which is a popular indicator of electron localization. A link between SEDD and the local wave vector is given, which provides a physical interpretation of SEDD.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.contributor.authorpl
de Silva, Piotr - 126082
dc.contributor.authorpl
Korchowiec, Jacek - 129106
dc.contributor.authorpl
Wesolowski, Tomasz A.
dc.date.accessioned
2015-06-23T08:07:08Z
dc.date.available
2015-06-23T08:07:08Z
dc.date.issuedpl
2014
dc.description.adminpl
[AB] De Silva, Piotr 50000141
dc.description.physicalpl
164301 (1-8)
dc.description.volumepl
140
dc.identifier.doipl
10.1063/1.4871501
dc.identifier.eissnpl
1089-7690
dc.identifier.issnpl
0021-9606
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/10045
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
bez licencji
dc.subtypepl
Article
dc.titlepl
Atomic shell structure from the single-exponential decay detector
dc.title.journalpl
The Journal of Chemical Physics
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

* The migration of download and view statistics prior to the date of April 8, 2024 is in progress.

Views
23
Views per month
Views per city
Des Moines
13
Dublin
2
Wroclaw
2
Ashburn
1
Boardman
1

No access

No Thumbnail Available