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Electron number distribution functions with iterative Hirshfeld atoms

✍ Scribed by E. Francisco; A. Martín Pendás; Aurora Costales; Marco García-Revilla

Book ID
116379864
Publisher
Elsevier
Year
2011
Tongue
English
Weight
355 KB
Volume
975
Category
Article
ISSN
2210-271X

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✍ F. De Proft; R. Vivas–Reyes; A. Peeters; C. Van Alsenoy; P. Geerlings 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

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