Distinguishing between chemical bonding and physical binding using electron localization function (ELF)
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چکیده
منابع مشابه
Electron pairing and chemical bonds. Electron fluctuation and pair localization in ELF domains
This article reports the numerical comparison of the quantities characterizing the extent of electron fluctuation and pair localization in the domains determined by the direct minimization of electron fluctuation with the domains resulting from the partitioning of the molecules based on the topological analysis of the so-called electron localization function (ELF). Such a comparison demonstrate...
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The role of Quantum Theory in Chemistry has almost one hundred years, and the advances have been important. Nowadays, it is possible to do quantitative predictions with chemical accuracy for middle size molecules and some type of calculations, especially density functional based methodologies, are routinely done in many chemical labs. The other very important aspect on the influence of quantum ...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2020
ISSN: 0953-8984,1361-648X
DOI: 10.1088/1361-648x/ab7fd8