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Diatomic interaction energies in the topological theory of atoms in molecules

✍ Scribed by Anibal Sierraalta; Gernot Frenking


Publisher
Springer
Year
1997
Tongue
English
Weight
735 KB
Volume
95
Category
Article
ISSN
1432-2234

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Distributed polarizabilities using the t
✍ János G. Ángyán; Georg Jansen; Michel Loss; Christof Hättig; Bernd A. Heß 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 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