Information Theory, the Shape Function, and the Hirshfeld Atom
β Scribed by Paul W. Ayers
- Book ID
- 105885924
- Publisher
- Springer
- Year
- 2006
- Tongue
- English
- Weight
- 171 KB
- Volume
- 115
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Based on the soβcalled Hirshfeld atom in the molecule scheme, a new AIM method is presented. The method is similar to the HirshfeldβI scheme, with the AIM weight function being constructed by minimizing the information loss upon formation of the molecule, but now requiring explicitly th
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