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Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital‐Free Alternative to the Electron Localization Function |
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| Authors: | Piotr de Silva Prof. Jacek Korchowiec Prof. Tomasz A. Wesolowski |
| Affiliation: | 1. Département de Chimie Physique, Université de Genève, 30, quai Ernest‐Ansermet, CH‐1211 Genève 4 (Switzerland);2. K.Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30‐060 Kraków (Poland) |
| 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 |