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A new population analysis based on atomic polar tensors

✍ Scribed by Cioslowski, J.


Book ID
121007817
Publisher
American Chemical Society
Year
1989
Tongue
English
Weight
494 KB
Volume
111
Category
Article
ISSN
0002-7863

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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