DOI: 10.1063/1.458517 ISSN:

A simple measure of electron localization in atomic and molecular systems

A. D. Becke, K. E. Edgecombe
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy

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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