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[[File:Electron localization function of Kr (HF cc-pV5Z).png|thumb|right|350px|Electron localization function of the [[krypton]] atom at the one [[Hartree-Fock]]&nbsp;/&nbsp;cc-pV5Z level of theory. Also shown is the radial [[electronic density|density]], 4&pi;''r''<sup>2</sup>''&rho;''(''r''), scaled by a factor of 0.0375.]]
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In [[quantum chemistry]], the '''electron localization function''' ('''ELF''') is a measure of the likelihood of finding an [[electron]] in the neighborhood space of a reference electron located at a given point and with the same spin. Physically, this measures the extent of spatial localization of the reference electron and provides a method for the mapping of [[electron pair]] probability in multielectronic systems.


ELF's usefulness stems from the manner it allows the analysis of electron localization in a chemically intuitive way. For example, the shell structure of heavy atoms is obvious when plotting ELF against the radial distance from the nucleus; the ELF for radon, for example, has six clear maxima, whereas the [[electronic density]] decreases monotonically and the radially weighted density fails to show all shells. When applied to molecules, an analysis of the ELF shows a clear separation between the core and valence electron, and also shows [[covalent bond]]s and [[lone pair]]s, in what has been called "a faithful visualization of [[VSEPR theory]] in action". Another feature of the ELF is that it is invariant with respect to transformation of the [[molecular orbital]]s.
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[[File:Elf h2o.png|thumb|right|250px|Image of the ELF of water at level 0.8, generated using PyMOL]]
 
The ELF was originally defined by [[Axel D. Becke]] and K. E. Edgecombe in 1990.<ref>{{cite journal|last=A. D. Becke and K. E. Edgecombe|year=1990|title=A simple measure of electron localization in atomic and molecular systems|journal=J. Chem. Phys.|volume=92|pages=5397&ndash;5403|doi=10.1063/1.458517|first1=A. D.|last2=Edgecombe|first2=K. E.|bibcode = 1990JChPh..92.5397B }}</ref> They first argued that a measure of the electron localization is provided by
 
:<math>D_\sigma(\mathbf{r}) = \tau_\sigma(\mathbf{r}) - \tfrac{1}{4} \frac{(\nabla\rho_\sigma(\mathbf{r}))^2}{\rho_\sigma(\mathbf{r})},</math>
 
where ''ρ'' is the electron [[spin density]] and ''τ'' the kinetic energy density. ''D'' is expected to be small in those regions of space where localized electrons are to be found. Given the arbitrariness of the magnitude of the localization measure provided by ''D'', it is compared to the corresponding value for a [[uniform electron gas]] with spin density equal to ''ρ''('''r'''), which is given by
 
:<math>D^0_\sigma(\mathbf{r}) = \tfrac{3}{5}(6 \pi^2)^{2/3} \rho^{5/3}_\sigma(\mathbf{r}).</math>
 
The ratio,
 
:<math>\chi_\sigma(\mathbf{r}) = \frac{D_\sigma(\mathbf{r})}{D^0_\sigma(\mathbf{r})},</math>
 
is a dimensionless localization index that expresses electron localization with respect to the uniform electron gas. In the final step, the ELF is defined in terms of ''χ'' by mapping its values on to the range 0&nbsp;≤&nbsp;ELF&nbsp;≤&nbsp;1 by defining the electron localization function as
 
:<math>\mathrm{ELF}(\mathbf{r}) = \frac{1}{1 + \chi^2_\sigma(\mathbf{r})}.</math>
 
ELF&nbsp;=&nbsp;1 corresponding to perfect localization and ELF&nbsp;=&nbsp;½ corresponding to the electron gas.
 
The original derivation was based on [[Hartree-Fock]] theory. For [[density functional theory]], the approach was generalized by Savin in 1992.<ref>{{cite journal|last=Savin|first=A.|coauthors=Jepsen, O.; Flad, J.; Andersen, O. K.; Preuss, H.; von Schnering, H. G.|year=1992|title=Electron localization in solid-state structures of the elements&nbsp;&ndash; the diamond structure|journal=Angewandte Chemie-International Edition in English|volume=31|pages=187&ndash;188|doi=10.1002/anie.199201871}}</ref>
 
The approach of electron localization (not in this form) was pioneered by Bader.<ref>{{cite book|last=Bader|first= R. W. F. |title=Atoms in Molecules: A Quantum Theory|publisher=Oxford University Press|year= 1994|isbn =978-0-19-855865-1}}</ref> Bader's analysis partitions the charge density in a molecule to "atoms" according to zero-flux surfaces (surfaces across which no electron flow is taking place). Bader's analysis allows many properties such as multipole moments, energies and forces, to be partitioned in a defensible and consistent manner to individual atoms within molecules.
 
Both the Bader approach, and the ELF approach to partitioning of molecular properties have gained popularity in recent years, because the fastest, accurate ab-initio calculations of molecular properties are now mostly made using density functional theory (DFT), which directly calculates the electron density. This electron density is the property whose properties are then analyzed using with Bader charge analysis or Electron Localization Functions. One of the most popular functionals in DFT was first proposed by Becke, who also originated Electron Localization Functions.
 
==References==
{{reflist}}
 
==External links==
*Frank R. Wagner (ed.) [http://www.cpfs.mpg.de/ELF/index.php Electron localizability: chemical bonding analysis in direct and momentum space]. Max-Planck-Institut für Chemische Physik fester Stoffe, 2002. (accessed 2008-09-02).
 
[[Category:Quantum chemistry]]
[[Category:Chemical bonding]]

Revision as of 02:06, 28 February 2014

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