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Convergence of the Electrostatic Interaction Based on Topological Atoms

✍ Scribed by Popelier, P. L. A.; Joubert, L.; Kosov, D. S.

Book ID
126111995
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
97 KB
Volume
105
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES

The electrostatic potential generated by
The electrostatic potential generated by topological atoms: a continuous multipole method leading to larger convergence regions
✍ P.L.A. Popelier; M. Rafat πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 280 KB

The electrostatic potential generated by an atom in a molecule can be conveniently expressed by traditional multipole expansions. The disadvantage of such expansions is that they introduce a divergence sphere within which the expansion diverges. Because of their finite size, atoms defined according