Atomic shell structure from the Single-Exponential Decay Detector

Piotr de Silva, Jacek Korchowiec, Tomasz A. Wesolowski

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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, ChemPhysChem 13, 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.
Original languageEnglish
Article number164301
JournalJournal of Chemical Physics
Issue number16
Number of pages9
Publication statusPublished - 2014
Externally publishedYes

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