Description of electron delocalization via the analysis of molecular fields

Gabriel Merino, Alberto Vela, Thomas Heine

Research output: Contribution to journalReview article

143 Citations (Scopus)

Abstract

The methodologies available to analyze molecular fields that are suitable descriptors of chemical bonding and electron delocalization are reviewed. Focus is on the mathematical and physical concepts necessary to perform the topological analysis of a molecular field. Several molecular fields relevant in chemistry to obtain information on the chemical bonding and, especially, on electron delocalization and electron localization, are discussed in detail. The fields include the electron density, its Laplacian, the Fermi hole, the electrostatic potential, and a few other less common molecular fields.

Original languageEnglish
Pages (from-to)3812-3841
Number of pages30
JournalChemical Reviews
Volume105
Issue number10
DOIs
Publication statusPublished - 2005 Oct

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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