A simple measure of electron localization in atomic and molecular systems
1990/05/01 by A. D. Becke, Axel D. Becke, K. E. Edgecombe +1 · 7,058 citations
Chemistry · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Chemistry #Computer science #Crystallography and molecular interactions #Electron #Electron localization function #Electronic structure #Lone pair #Measure (data warehouse) #Molecular orbital #Molecule #Open shell #Physics #Quantum mechanics #Simple (philosophy) #Spin (aerodynamics) #Statistical physics #Surface Chemistry and Catalysis #Tight binding #Unitary state
paper · doi:10.1063/1.458517
published in The Journal of Chemical Physics 92(9), 5397-5403 (American Institute of Physics)
openalex publication_date 1990/05/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract
We introduce in this work a new approach to the identification of localized electronic groups in atomic and molecular systems. Our approach is based on local behavior of the Hartree–Fock parallel-spin pair probability and is completely independent of unitary orbital transformations. We derive a simple ‘‘electron localization function’’ (ELF) which easily reveals atomic shell structure and core, binding, and lone electron pairs in simple molecular systems as well.
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