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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
Author(s) -
de Silva Piotr,
Korchowiec Jacek,
Wesolowski Tomasz A.
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200500
Subject(s) - electron , exponential function , atomic orbital , electron localization function , molecular orbital , detector , exponential decay , function (biology) , atomic physics , electron density , molecular physics , molecule , chemistry , physics , chemical physics , computational chemistry , quantum mechanics , mathematics , optics , mathematical analysis , evolutionary biology , biology
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.