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Information Theory, the Shape Function, and the Hirshfeld Atom

✍ Scribed by Paul W. Ayers


Book ID
105885924
Publisher
Springer
Year
2006
Tongue
English
Weight
171 KB
Volume
115
Category
Article
ISSN
1432-2234

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Atomic dipole moments, derived within the Hirshfeld partitioning of the molecular electron density, have been studied for compounds of the type H-X and Cl-X, for a series of functional groups X frequently encountered in organic molecules. In the case of the H-X compounds, the component of the atomic