Determination of the electron localization function from electron density
Тип публикации: Journal Article
Дата публикации: 2002-01-01
SCImago Q2
WOS Q2
БС2
SJR: 0.5
CiteScore: 5.8
Impact factor: 2.9
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
Approximate determination of electron localization function (ELF) from electron density and its first and second derivatives is described. It is demonstrated that the second-order gradient expansion of the kinetic energy density yields the modified ELF, which exhibits all the features characterizing electron pairing. Calculations based on the accurate electron densities derived from X-ray diffraction data carried out for crystalline magnesium oxide, chlorine and urea: they demonstrate that the ELF reveals important peculiarities of crystal architecture.
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Tsirel’son V. S., Stash A. Determination of the electron localization function from electron density // Chemical Physics Letters. 2002. Vol. 351. No. 1-2. pp. 142-148.
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Tsirel’son V. S., Stash A. Determination of the electron localization function from electron density // Chemical Physics Letters. 2002. Vol. 351. No. 1-2. pp. 142-148.
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TY - JOUR
DO - 10.1016/S0009-2614(01)01361-6
UR - https://doi.org/10.1016/S0009-2614(01)01361-6
TI - Determination of the electron localization function from electron density
T2 - Chemical Physics Letters
AU - Tsirel’son, V. S.
AU - Stash, Adam
PY - 2002
DA - 2002/01/01
PB - Elsevier
SP - 142-148
IS - 1-2
VL - 351
SN - 0009-2614
SN - 1873-4448
ER -
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@article{2002_Tsirel’son,
author = {V. S. Tsirel’son and Adam Stash},
title = {Determination of the electron localization function from electron density},
journal = {Chemical Physics Letters},
year = {2002},
volume = {351},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016/S0009-2614(01)01361-6},
number = {1-2},
pages = {142--148},
doi = {10.1016/S0009-2614(01)01361-6}
}
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MLA
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Tsirel’son, V. S., and Adam Stash. “Determination of the electron localization function from electron density.” Chemical Physics Letters, vol. 351, no. 1-2, Jan. 2002, pp. 142-148. https://doi.org/10.1016/S0009-2614(01)01361-6.
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