Abstract
The utility of the localization and localizability concepts for describing chemical situation is discussed. Two routes can be followed to get such a picture from wave functions which are in principle delocalized in nature. On the one hand are orbital localization techniques which are described in the context of their applicability to organic chemistry problems. On the other hand are methods relying on local functions which perform a partition of the molecular space into connected non overlapping regions. The Becke and Edgecombe localization function is presented in detail and its application to organic quantum chemistry reviewed.
Keywords: Localized orbitals, localization, delocalization, ELF, PCILO, MINDO, SINDO, ZDO, NDDO, mean inter centroid distance (MID), B3LYP, mean minimum inter centroid distance (MMID), ELECTRON LOCALIZATION, Fermi Hole Properties, Electron Localization Indicator (ELI)
Current Organic Chemistry
Title: Localization and Localizability in Quantum Organic Chemistry: Localized Orbitals and Localization Functions
Volume: 15 Issue: 20
Author(s): Bernard Silvi and Peter Reinhardt
Affiliation:
Keywords: Localized orbitals, localization, delocalization, ELF, PCILO, MINDO, SINDO, ZDO, NDDO, mean inter centroid distance (MID), B3LYP, mean minimum inter centroid distance (MMID), ELECTRON LOCALIZATION, Fermi Hole Properties, Electron Localization Indicator (ELI)
Abstract: The utility of the localization and localizability concepts for describing chemical situation is discussed. Two routes can be followed to get such a picture from wave functions which are in principle delocalized in nature. On the one hand are orbital localization techniques which are described in the context of their applicability to organic chemistry problems. On the other hand are methods relying on local functions which perform a partition of the molecular space into connected non overlapping regions. The Becke and Edgecombe localization function is presented in detail and its application to organic quantum chemistry reviewed.
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Cite this article as:
Silvi Bernard and Reinhardt Peter, Localization and Localizability in Quantum Organic Chemistry: Localized Orbitals and Localization Functions, Current Organic Chemistry 2011; 15 (20) . https://dx.doi.org/10.2174/138527211797636174
DOI https://dx.doi.org/10.2174/138527211797636174 |
Print ISSN 1385-2728 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5348 |
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