Author:
Tsirelson Vladimir,Stash Adam
Abstract
The localized-orbital locator, which describes the features of bonding in terms of the local kinetic energy, is approximately expressed as a function of electron density and its first and second derivatives. Calculations based on accurate electron densities derived from X-ray diffraction data are carried out for crystals with different types of chemical bonds. It is demonstrated that the localized-orbital locator reveals the features of atomic interactions in a solid state and allows the covalent, ionic and van der Waals bonds to be distinguished.
Publisher
International Union of Crystallography (IUCr)
Subject
General Biochemistry, Genetics and Molecular Biology,General Medicine
Cited by
91 articles.
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