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ChemInform Abstract: Electron Localization Function as a Measure of Electron Delocalization and Aromaticity

โœ Scribed by Patricio Fuentealba; Juan C. Santos


Publisher
John Wiley and Sons
Year
2012
Weight
18 KB
Volume
43
Category
Article
ISSN
0931-7597

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A modified version of the electron local
โœ P. Fuentealba ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 208 KB ๐Ÿ‘ 2 views

Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to ลฝ . implement a modified version of the electron localization function ELF . Its principal differences with the original ELF are that it