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The hardness kernel as the basis for global and local reactivity indices
Author(s) -
TorrentSucarrat Miquel,
Salvador Pedro,
Solà Miquel,
Geerlings Paul
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20866
Subject(s) - basis (linear algebra) , kernel (algebra) , reactivity (psychology) , mathematics , econometrics , pure mathematics , medicine , geometry , alternative medicine , pathology
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 the hardness kernel and the Fukui function. In addition, the concept of the local hardness is analyzed in detail, and for the first time, profiles of local hardness with kinetic and exchange‐correlation contributions for polyatomic molecules are reported. Finally, the concept of condensed atomic hardness is introduced and its usefulness as chemical reactivity descriptor is examined. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008