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Weak bonds in the topological theory of atoms in molecules

✍ Scribed by Cioslowski, Jerzy; Mixon, Stacey T.; Edwards, W. Daniel

Book ID
120228802
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
307 KB
Volume
113
Category
Article
ISSN
0002-7863

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Distributed polarizabilities using the t
Distributed polarizabilities using the topological theory of atoms in molecules
✍ JΓ‘nos G. ÁngyΓ‘n; Georg Jansen; Michel Loss; Christof HΓ€ttig; Bernd A. Heß πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 599 KB

Distributed atom-atom multipolar polarizabilities have been calculated at the coupled perturbed Hartree-Fock (CPHF) level, using Bader's topological theory to partition the molecular charge density into atomic domains. The proposed scheme applies without difficulty to molecules of arbitrary shape an