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Point charge models for molecular properties

โœ Scribed by G.G. Hall

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
220 KB
Volume
20
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A point charge model for the electron density of il molecule is proposed. The model preserves the correct totai charge nnd dip& moment. It also gives the entire asymptotic part of the electrostatic potential. This become a very c!ose approximation to the complete electrostatic potential outside the shell of the molectle. The use of the model to simplify various calculations is suggested.

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## Abstract Various methods for deriving atomic partial charges from the quantum chemical electrostatic potential and moments have been tested for the sucrose molecule. We show that if no further information is used, the charges on some carbon atoms become large and charge patterns involving these