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A new model for calculating atomic charges in molecules

✍ Scribed by Johann Gasteiger; Mario Marsili

Publisher
Elsevier Science
Year
1978
Tongue
French
Weight
218 KB
Volume
19
Category
Article
ISSN
0040-4039

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✦ Synopsis

Although the qualitative concept of partial charges of atoms in molecules is widely accepted and used among chemists, the assignment of quantitative values is met with difficulties. Experimental methods give only indirect access to atomic charges and different interpretations might result in varying numerical values. Various theoretical definitions have been offered but the magnitude of the values is dependent on the approach being taken. The most widely used method is the Mulliken population analysis'. But this definition has deficiencies and the results are heavily dependent on the wave function chosen. A number of

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