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Representation of molecules by atomic charges: A new population analysis

✍ Scribed by Gyula Tasi; Imre Kiricsi; Horst Förster

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
609 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

For the calculation of atomic charges in molecules, a new fast procedure based on extended Mulliken population analysis is presented. The reliability of the new population analysis is tested within the AM1 approximation and the results are compared in detail with those obtained by different methods reported in the literature.

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