A simple measure of electron localization in atomic and molecular systems

Axel D. Becke; Kenneth E. Edgecombe · The Journal of Chemical Physics · 1990

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Author / responsible party

Axel D. Becke; Kenneth E. Edgecombe

Publisher

The Journal of Chemical Physics

Year

1990

Language

English

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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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APA 7

Becke, A. D. & Edgecombe, K. E. (1990). A simple measure of electron localization in atomic and molecular systems. https://doi.org/10.1063/1.458517

MLA

Becke, Axel D, and Kenneth E. Edgecombe. "A simple measure of electron localization in atomic and molecular systems." 1990. https://doi.org/10.1063/1.458517.

Chicago

Becke, Axel D. and Kenneth E. Edgecombe. 1990. "A simple measure of electron localization in atomic and molecular systems.". https://doi.org/10.1063/1.458517.

Harvard

Becke, A. D. and Edgecombe, K. E. 1990, A simple measure of electron localization in atomic and molecular systems, The Journal of Chemical Physics, available at: https://doi.org/10.1063/1.458517 [Accessed 8 Aug. 2026].

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Title: A simple measure of electron localization in atomic and molecular systems

Author / contributors: Axel D. Becke; Kenneth E. Edgecombe

Publisher: The Journal of Chemical Physics

Publication year: 1990

Language: English

Subjects

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Simple (philosophy); Unitary state; Measure (data warehouse); Electron localization function; Electron; Open shell; Molecular orbital; Physics; Lone pair; Tight binding; Spin (aerodynamics); Quantum mechanics