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[Structure and Bonding] Electronegativity Volume 66 || Electronegativity equalization and its applications

✍ Scribed by Sen, Kali Das; Jørgensen, C. K.

Book ID
118195924
Publisher
Springer-Verlag
Year
1987
Weight
1007 KB
Edition
1
Category
Article
ISBN-13
9783540177401

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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