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Electrostatic representations of molecular groups

✍ Scribed by Dirk Stigter; John A. Schellman

Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
602 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The treatment of electrostatic interactions between molecular groups is based on quantum mechanical electron density distributions. A general method is suggested using tesseral harmonic multipole expansions and representing each set of point multipoles by a cluster of discrete charges small with respect to atomic dimensions. The procedure is carried out for the amino group with an electron density derived from the wave function of ammonia. We evaluate the optical rotation of two aminopyrrolidones as a test case. Expansions are compared for several approximate wave functions for ammonia.

πŸ“œ SIMILAR VOLUMES

Simultaneous representations of groups
Simultaneous representations of groups
✍ JiΕ™Γ­ VinΓ‘rek πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 294 KB

For any finite sequence of groups G,, c C, E . . E G, there exists an undirected graph (V, E) such that for every i = 0, 1, , n, G, is isomorphic to the automorphism group Aut(V, t'E)