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.