Journal
CURRENT ORGANIC CHEMISTRY
Volume 15, Issue 20, Pages 3609-3618Publisher
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/138527211797636219
Keywords
Electron localization; linear response; Resta localization index; bond order; localized orbitals; exchange hole; distributed polarizabilities
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Funding
- Agence Nationale de la Recherche (ANR) [ANR-07-BLAN-0272]
- Agence Nationale de la Recherche (ANR) [ANR-07-BLAN-0272] Funding Source: Agence Nationale de la Recherche (ANR)
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The concept of localization and delocalization in molecules is discussed in terms of the response of the electronic system to an external perturbation. It is argued that both the spatial organization of electrons in pairs and the spatial distribution of the response intensity, reflect main features of the correlated motion of electrons, ultimately described by the pair distribution function of electrons. Various measures, derived from the linear charge density response function, are able to characterize localization in a rigorous way, in close analogy to the approach followed in solid state physics.
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