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Title

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

Authors
Korchowiec, Jacek
Published in ChemPhysChem. 2012, vol. 13, no. 15, p. 3462-3465
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 BondingComputational chemistryElectron densityElectron localization functionSingle exponential decay detector
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Other version: http://doi.wiley.com/10.1002/cphc.201200500
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Research group Groupe Wesolowski
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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. https://archive-ouverte.unige.ch/unige:23744

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Deposited on : 2012-11-05

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