A simple measure of electron localization in atomic and molecular systems
Axel D. BeckeDepartment of Chemistry, Queen’s University, Kingston, Ontario, Canada K7L 3N6Kenneth E. EdgecombeDepartment of Chemistry, Queen’s University, Kingston, Ontario, Canada K7L 3N6
1990en
ABI
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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