Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 108, Issue 4, Pages 214-224Publisher
SPRINGER
DOI: 10.1007/s00214-002-0375-5
Keywords
localization and delocalization indices; electron pairing; two-electron density; fermi hole; exchange-correlation density
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This article presents an overview of recent advances in the study of electron pairing through the use of localization and delocalization indices obtained from double integration over atomic basins of the exchange-correlation density in the framework of the atoms-in-molecules theory. These localization and delocalization indices describe the intra- and interatomic distribution of the electron pairs in a molecule. The main results of the application of these second-order indices to the analysis of molecular structure and chemical reactivity are briefly reviewed. It is shown that localization and delocalization indices represent a powerful tool to describe the electron-pair structure of molecules, which, in turn, provides deeper insight into relevant chemical phenomena such as electron correlation effects and the formation of localized alpha, beta electron pairs.
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