A simple measure of electron localization in atomic and molecular systems
Publication type: Journal Article
Publication date: 1990-05-01
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
DOI:
10.1063/1.458517
Physical and Theoretical Chemistry
General Physics and Astronomy
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.
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GOST
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Becke A. D., Edgecombe K. E. A simple measure of electron localization in atomic and molecular systems // Journal of Chemical Physics. 1990. Vol. 92. No. 9. pp. 5397-5403.
GOST all authors (up to 50)
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Becke A. D., Edgecombe K. E. A simple measure of electron localization in atomic and molecular systems // Journal of Chemical Physics. 1990. Vol. 92. No. 9. pp. 5397-5403.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1063/1.458517
UR - https://doi.org/10.1063/1.458517
TI - A simple measure of electron localization in atomic and molecular systems
T2 - Journal of Chemical Physics
AU - Becke, A D
AU - Edgecombe, K E
PY - 1990
DA - 1990/05/01
PB - AIP Publishing
SP - 5397-5403
IS - 9
VL - 92
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1990_Becke,
author = {A D Becke and K E Edgecombe},
title = {A simple measure of electron localization in atomic and molecular systems},
journal = {Journal of Chemical Physics},
year = {1990},
volume = {92},
publisher = {AIP Publishing},
month = {may},
url = {https://doi.org/10.1063/1.458517},
number = {9},
pages = {5397--5403},
doi = {10.1063/1.458517}
}
Cite this
MLA
Copy
Becke, A. D., and K E Edgecombe. “A simple measure of electron localization in atomic and molecular systems.” Journal of Chemical Physics, vol. 92, no. 9, May. 1990, pp. 5397-5403. https://doi.org/10.1063/1.458517.