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English

Atomic shell structure from the Single-Exponential Decay Detector

Published inThe Journal of chemical physics, vol. 140, no. 16, 164301
Publication date2014
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 theory
  • Electron gas
  • Wave functions
  • Chemical bonds
  • Electronic structure
Research group
Citation (ISO format)
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
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ISSN of the journal0021-9606
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