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
Hauptverfasser: Guégan, F, Lamine, W, Chermette, H, Morell, C
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