Charge densities and crystal engineering
نویسندگان
چکیده
منابع مشابه
Charge density analysis for crystal engineering
This review reports on the application of charge density analysis in the field of crystal engineering, which is one of the most growing and productive areas of the entire field of crystallography. While methods to calculate or measure electron density are not discussed in detail, the derived quantities and tools, useful for crystal engineering analyses, are presented and their applications in t...
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In 1915, just three years after the discovery of X-ray diffraction by Von Laue, Peter Debye noted that “the scattering from light atoms should get more attention, since along this way it should be possible to determine the arrangement of electrons in crystals”. Debye!s statement preceded the development of quantum mechanics and Born!s definition of electron probability distribution, but correct...
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Topological analysis of experimental and theoretical (molecular and crystal) electron densities of p-nitroaniline and p-amino-p'-nitrobiphenyl reveals considerable discrepancies between experiment and theory for the bond critical points properties. Particularly large differences occur for the positive curvature along the bond path (lambda 3). The differences become somewhat smaller when more ex...
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Using the recent empirical information on the deuteron electromagnetic form factors we map out the transverse charge density in the deuteron as viewed from a light front moving towards the deuteron. The charge densities for a transversely polarized deuteron are characterized by monopole, dipole and quadrupole patterns. PACS. 13.40.Gp Electromagnetic form factors – 21.10.Ft Charge distribution –...
متن کاملThe electrostatic potential of dynamic charge densities
A procedure to derive the electrostatic potential (ESP) for dynamic charge densities obtained from structure models or maximum-entropy densities is introduced. The ESP essentially is obtained by inverse Fourier transform of the dynamic structure factors of the total charge density corresponding to the independent atom model, the multipole model or maximum-entropy densities, employing dedicated ...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2012
ISSN: 0108-7673
DOI: 10.1107/s0108767312099849