Comment on "Revisiting the definition of local hardness and hardness kernel" by C. A. Polanco-Ramirez, M. Franco-Pérez, J. Carmona-Espíndola, J. L. Gázquez and P. W. Ayers, Phys. Chem. Chem. Phys., 2017, 19, 12355
In a recent article Polanco-Ramirez et al. proposed new definitions of local chemical potential and local hardness starting from the first derivative of the energy with respect to the number of electrons and a smart use of the chain rule. In this comment we show that this derivation appears naturall...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2018, Vol.2 (13), p.96-91 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | In a recent article Polanco-Ramirez
et al.
proposed new definitions of local chemical potential and local hardness starting from the first derivative of the energy with respect to the number of electrons and a smart use of the chain rule. In this comment we show that this derivation appears naturally in the Taylor expansion of the energy, showing that the construction of Polanco-Ramirez
et al.
is not artificially built.
In this comment we show that the derivation proposed Polanco-Ramirez
et al.
appears naturally in the Taylor expansion of the energy, showing that their whole construction is not artificially built. |
---|---|
ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/c7cp04100d |