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Atomic shell structure from the single-exponential decay detector
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.
| cris.lastimport.wos | 2024-04-09T18:39:47Z | |
| dc.abstract.en | 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. | pl |
| dc.affiliation | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego | pl |
| dc.contributor.author | de Silva, Piotr - 126082 | pl |
| dc.contributor.author | Korchowiec, Jacek - 129106 | pl |
| dc.contributor.author | Wesolowski, Tomasz A. | pl |
| dc.date.accessioned | 2015-06-23T08:07:08Z | |
| dc.date.available | 2015-06-23T08:07:08Z | |
| dc.date.issued | 2014 | pl |
| dc.description.admin | [AB] De Silva, Piotr 50000141 | pl |
| dc.description.physical | 164301 (1-8) | pl |
| dc.description.volume | 140 | pl |
| dc.identifier.doi | 10.1063/1.4871501 | pl |
| dc.identifier.eissn | 1089-7690 | pl |
| dc.identifier.issn | 0021-9606 | pl |
| dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/10045 | |
| dc.language | eng | pl |
| dc.language.container | eng | pl |
| dc.rights.licence | bez licencji | |
| dc.subtype | Article | pl |
| dc.title | Atomic shell structure from the single-exponential decay detector | pl |
| dc.title.journal | The Journal of Chemical Physics | pl |
| dc.type | JournalArticle | pl |
| dspace.entity.type | Publication |