Quantum similarity study of atoms: a bridge between hardness and similarity indices

A hardness based similarity index for studying the quantum similarity for atoms is analyzed. The investigation of hardness and Fukui functions of atoms leads to the construction of a quantum similarity measure, which can be interpreted as a quantified comparison of chemical reactivity of atoms. Eval...

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Bibliographic Details
Published in:The Journal of chemical physics 2007-06, Vol.126 (23), p.234104-234104
Main Authors: Borgoo, A, Torrent-Sucarrat, M, De Proft, F, Geerlings, P
Format: Article
Language:English
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Summary:A hardness based similarity index for studying the quantum similarity for atoms is analyzed. The investigation of hardness and Fukui functions of atoms leads to the construction of a quantum similarity measure, which can be interpreted as a quantified comparison of chemical reactivity of atoms. Evaluation of the new measure reveals periodic tendencies throughout Mendeleev's table. Moreover on the diagonal the global hardness was recovered. Considering a corresponding quantum similarity index reveals that renormalization of the measure can mask periodic patterns. The hardness was calculated for atoms with nuclear charge 3
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2741536