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On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

✍ Scribed by Miquel Torrent-Sucarrat; Pedro Salvador; Paul Geerlings; Miquel Solà

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
235 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

An approximated hardness kernel, which includes the second derivative with respect to the density of the kinetic energy, the electron–electron coulomb repulsion, and the exchange density functionals, has been tested for the calculation of the global hardness. The results obtained for a series of 40 cations and neutral systems and 16 anions represent in most cases an improvement of the results obtained using the HOMO‐LUMO gap approach and indicate the viability of this approach to evaluate global hardness. In addition, the relevance of the Fukui function approximation and the role of the three components of the hardness kernel in the evaluation of the global hardness have been analyzed. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 574–583, 2007

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✍ Miquel Torrent-Sucarrat; Pedro Salvador; Miquel Solà; Paul Geerlings 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 269 KB 👁 1 views

## Abstract In a very recent article (Torrent‐Sucarrat et al., J Comput Chem 2007, 28, 574), we have shown how to evaluate the global hardness for polyatomic molecules using a hardness kernel approximation. We present here an extension of this previous work by improving the model used to evaluate t