منابع مشابه
Topological Analysis of Theoretical Charge Density of Alkali Metal Cations (LC, Na+, le)ICrown Ether (18e6) Complexes
The DO1(18c6)fi (MwLi. Na. K and I 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.The B3LYP/6-3I+G(d,p) level of calculation has been used for obtaining equilibrium geernetnes and p(r)functions (electron density distributions). By the aid of fundamental physical theor...
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Magnesium is considered one of the most promising materials for reversible hydrogen storage, because it has high storage capacity. However, the high thermodynamic stability of magnesium hydride is unfavorable for dehydrogenation processes. Understanding the bonding nature of Mg and H is essential for improving its dehydrogenation performance. Therefore, the charge density distribution in MgH2 w...
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We study the Euclidean two-point correlation function Gq(x) of the topological charge density in QCD. A general statement based on reflection positivity tells us that Gq(x) < 0 for x 6= 0. On the other hand the topological susceptibility χq = ∫ dxGq(x) is a positive quantity. This indicates that Gq(x) developes a positive contact term at x = 0, that contributes to the determination of the physi...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s0108767311088751