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 · 75 citations
Physics and Astronomy · Chemistry · Engineering · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Surface Chemistry and Catalysis
paper · doi:10.1063/1.458517
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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