A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS

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. © 1990 American Institute of Physics.