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Electronegativity equalization and the electronic structure of polyhedral clusters of main-group atoms

✍ Scribed by Lawrence L. Lohr Jr.

Book ID: 104581203
Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 578 KB
Volume: 25
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560250117

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## Abstract The most common way to calculate charge distribution in a molecule is __ab initio__ quantum mechanics (QM). Some faster alternatives to QM have also been developed, the so‐called “equalization methods” EEM and ABEEM, which are based on DFT. We have implemented and optimized the EEM and