A Chemically Meaningful Measure of Electron Localization

Journal of Chemical Theory and Computation
Martin Rahm

Abstract

Electron localization and delocalization are commonly invoked in the day-to-day rationalization of chemistry. This work addresses the challenges of quantifying this elusive concept in a chemically useful manner. A general principle, requiring the simultaneous quantification of (1) a limited physical volume (classical criterion) and (2) same-spin loneliness (quantum criterion), is introduced. It is demonstrated how, by beginning with the Electron Localization Function (ELF) scalar field, one can choose to discard all points in space where the same-spin loneliness is lower than a certain value. Such a partitioning approach ensures that both criteria for quantifying localization (1 and 2) are simultaneously met. The most chemically instructive results arise when the dividing boundary condition is set by the local behavior of a homogeneous electron gas. The High Electron Localization domain Population (HELP) is introduced and applied for quantifying the localization of individual domains within molecules, as well as a measure of total electron localization in atoms and molecules. Several striking agreements with chemical intuition, experimental measurable quantities, and quantum chemical constructs are demonstrated along with under...Continue Reading

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Oct 22, 2003·Accounts of Chemical Research·Roald HoffmannPhilippe C Hiberty
Mar 3, 2007·Faraday Discussions·Miroslav Kohout
Nov 8, 2008·Physical Chemistry Chemical Physics : PCCP·Jeng-Da Chai, Martin Head-Gordon
Sep 1, 2009·Nature Chemistry·Sason ShaikPhilippe C Hiberty
Apr 26, 2011·Journal of Chemical Theory and Computation·Julia Contreras-GarcíaWeitao Yang
Jun 4, 2011·Journal of Computational Chemistry·Arne Lüchow, René Petz
Jul 18, 2012·Chemical Communications : Chem Comm·Judy I-Chia WuPaul von Ragué Schleyer
Sep 11, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Martin Rahm, Karl O Christe
Jan 1, 2014·The Journal of Physical Chemistry. a·Anmol KumarCherumuttathu H Suresh
Mar 6, 2015·The Journal of Physical Chemistry. a·Luis A Mancera, David M Benoit
Mar 12, 2015·Physical Chemistry Chemical Physics : PCCP·Emilie-Laure ZinsM Esmaïl Alikhani
Nov 12, 2013·Journal of Chemical Theory and Computation·Gerald Knizia
Sep 14, 2010·Journal of Chemical Theory and Computation·Ferran FeixasBernard Silvi

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Citations

Aug 5, 2017·Journal of Computational Chemistry·Mohamed AmaouchJulien Pilmé
Jul 3, 2016·The Journal of Chemical Physics·Andres S UrbinaLuis Rincon
Nov 20, 2016·Journal of Computational Chemistry·Julien Pilmé
Nov 27, 2018·Advanced Materials·Jean-Yves RatyMatthias Wuttig
Aug 25, 2016·Chemistry : a European Journal·Martin RahmN W Ashcroft
Feb 1, 2019·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Piotr A Guńka, Janusz Zachara
Mar 2, 2021·Inorganic Chemistry·Andreas SeymenDietmar Stalke

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