Global Hardness Evaluation Using Simplified Models for the Hardness Kernel

Two simplified models of the hardness kernel, η(r,r‘) ≅ 1/|r − r‘| and η(r,r‘) ≅ δ(r − r‘), have been tested to calculate the global hardness for a set of 18 molecules using the hybrid B3LYP functional. It is found that the simplest model, η(r,r‘) ≅ δ(r − r‘), yields the best ordering of the systems...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-05, Vol.106 (18), p.4632-4638
Main Authors: Torrent-Sucarrat, Miquel, Duran, Miquel, Solà, Miquel
Format: Article
Language:English
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Summary:Two simplified models of the hardness kernel, η(r,r‘) ≅ 1/|r − r‘| and η(r,r‘) ≅ δ(r − r‘), have been tested to calculate the global hardness for a set of 18 molecules using the hybrid B3LYP functional. It is found that the simplest model, η(r,r‘) ≅ δ(r − r‘), yields the best ordering of the systems by hardness when compared to experimentally available hardnesses. However, it is worth noting that this approximation provides correct estimates of global hardnesses only after empirical corrections. Finally, it is also shown that the B3LYP method gives results close to conventional ab initio correlated methods.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp013249r