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Atomic shell structure from the Single-Exponential Decay Detector

Korchowiec, Jacek
Published in The Journal of chemical physics. 2014, vol. 140, no. 16, 164301
Abstract 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.
Keywords Scalar field theoryElectron gasWave functionsChemical bondsElectronic structure
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Research group Groupe Wesolowski
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DE SILVA, Piotr, KORCHOWIEC, Jacek, WESOLOWSKI, Tomasz Adam. Atomic shell structure from the Single-Exponential Decay Detector. In: The Journal of chemical physics, 2014, vol. 140, n° 16, p. 164301. doi: 10.1063/1.4871501 https://archive-ouverte.unige.ch/unige:39941

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Deposited on : 2014-09-03

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