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New Method for calculating effective charges on atoms in molecules, clusters, and solids

โœ Scribed by M. V. Ryzhkov

Publisher
SP MAIK Nauka/Interperiodica
Year
1998
Tongue
English
Weight
463 KB
Volume
39
Category
Article
ISSN
0022-4766

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๐Ÿ“œ SIMILAR VOLUMES

A method for calculating atomic charges
A method for calculating atomic charges in large molecules
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A simple electronegativity method is used to calculate atomic charges for molecules of interest to biochemistry. These include purines, pyrimidines, and amino acids. Results are compared to those obtained from other theoretical methods (ab initio and semiempirical) as well as to nuclear magnetic res

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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

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โœ John Mullay ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 689 KB

Modifications are made to a previously developed scheme for calculating atomic charge which uses orbital electronegativity and which requires minimal calculational effort. The introduced changes are a result of deficiencies noted in the earlier method which were due to an inadequate accounting of ef