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Electron density
Items for "Electron density"
About the reliability of the Maximum Entropy Method in reconstructing electron density: the case of MgO
The reliability of the Maximum Entropy Method (MEM) to reconstruct finite temperature electron density (ED) is here discussed, investigating the case of periclase (MgO)...
Keywords: MEM, Maximum Entropy Method, Electron density, Periclase, MgO
09/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSpatial chemistry of the aluminium—platinum compounds: a quantum chemical approach
It was shown by quantum chemical calculations (TB-LMTO-ASA) for the compounds of the system aluminium—platinum that the Bader’s atomic volumes and charges of platinum and aluminium atoms change with the concentration...
Keywords: Vegard’s rule, Electron density, Bader’s atom, Atomic charge, Atomic volume
10/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagBonded interactions and the crystal chemistry of minerals: a review
Connections established during last century between bond length, radii, bond strength, bond valence and crystal and molecular chemistry are briefly reviewed followed by a survey of the physical properties of the electron density distributions for a variety of minerals and representative molecules, recently generated with first-principles local energy density quantum mechanical methods...
Keywords: Bond critical point, Silicates, Sulfides, Local energy densities, Electron density
01/2008 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag