Issue 13, 2018

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

Abstract

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.

Associated articles

Article information

Article type
Comment
Submitted
18 Jun 2017
Accepted
22 Feb 2018
First published
27 Feb 2018

Phys. Chem. Chem. Phys., 2018,20, 9006-9010

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

F. Guégan, W. Lamine, H. Chermette and C. Morell, Phys. Chem. Chem. Phys., 2018, 20, 9006 DOI: 10.1039/C7CP04100D

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