A simple measure of electron localization in atomic and molecular systems
- 1 May 1990
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 92 (9) , 5397-5403
- https://doi.org/10.1063/1.458517
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.Keywords
This publication has 22 references indexed in Scilit:
- The radial charge distribution and the shell structure of atoms and ionsCanadian Journal of Chemistry, 1988
- An examination of the shell structure of atoms and ions as revealed by the one-electron potential,Canadian Journal of Chemistry, 1988
- The exact one‐electron model of molecular structureInternational Journal of Quantum Chemistry, 1986
- Local exchange‐correlation approximations and first‐row molecular dissociation energiesInternational Journal of Quantum Chemistry, 1985
- Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivityJournal of the American Chemical Society, 1984
- Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55–92Atomic Data and Nuclear Data Tables, 1981
- Statistical atomic models with piecewise exponentially decaying electron densitiesPhysical Review A, 1977
- Representations of molecular force fields. I. Ethane: A b i n i t i o and model, harmonic and anharmonicThe Journal of Chemical Physics, 1975
- Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables, 1974
- Some Recent Advances in Density Matrix TheoryReviews of Modern Physics, 1960