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Scientific article
English

Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function

Published inChemPhysChem, vol. 13, no. 15, p. 3462-3465
Publication date2012
Abstract

We introduce a new tool (single exponential decay detector: SEDD) to extract information about bonding and localization in atoms, molecules, or molecular assemblies. The practical evaluation of SEDD does not require any explicit information about the orbitals. The only quantity needed is the electron density (calculated or experimental) and its derivatives up to the second order.

Keywords
  • Bonding
  • Computational chemistry
  • Electron density
  • Electron localization function
  • Single exponential decay detector
Research group
Citation (ISO format)
DE SILVA, Piotr, KORCHOWIEC, Jacek, WESOLOWSKI, Tomasz Adam. Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function. In: ChemPhysChem, 2012, vol. 13, n° 15, p. 3462–3465. doi: 10.1002/cphc.201200500
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ISSN of the journal1439-4235
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Creation11/02/2012 3:31:00 PM
First validation11/02/2012 3:31:00 PM
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