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
Simple (philosophy)Unitary stateMeasure (data warehouse)Electron localization functionElectronOpen shellMolecular orbitalPhysicsLone pairTight bindingSpin (aerodynamics)Quantum mechanicsAtomic physicsChemistryStatistical physicsElectronic structureMoleculeComputer science
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Publication Info
- Year
- 1990
- Type
- article
- Volume
- 92
- Issue
- 9
- Pages
- 5397-5403
- Citations
- 6651
- Access
- Closed
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Cite This
Axel D. Becke,
Kenneth E. Edgecombe
(1990).
A simple measure of electron localization in atomic and molecular systems.
The Journal of Chemical Physics
, 92
(9)
, 5397-5403.
https://doi.org/10.1063/1.458517
Identifiers
- DOI
- 10.1063/1.458517