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Estimation of the charges of atoms in molecules by the method of self-consistency of the electronegativities

✍ Scribed by S. G. Gagarin

Book ID
104923036
Publisher
SP MAIK Nauka/Interperiodica
Year
1979
Tongue
English
Weight
171 KB
Volume
19
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES

A self-consistent Hirshfeld method for t
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss
✍ Dieter Ghillemijn; Patrick Bultinck; Dimitri Van Neck; Paul W. Ayers πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 177 KB

## Abstract Based on the so‐called Hirshfeld atom in the molecule scheme, a new AIM method is presented. The method is similar to the Hirshfeld‐I scheme, with the AIM weight function being constructed by minimizing the information loss upon formation of the molecule, but now requiring explicitly th