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
| Autor: | Christophe Morell, Frédéric Guégan, Henry Chermette, Walid Lamine |
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| Přispěvatelé: | Chemometrics and Theoretical Chemistry - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2018 |
| Předmět: |
Physics
biology General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology biology.organism_classification 01 natural sciences 0104 chemical sciences Kernel (algebra) [CHIM.ANAL]Chemical Sciences/Analytical chemistry Physical and Theoretical Chemistry 0210 nano-technology Carmona ComputingMilieux_MISCELLANEOUS Mathematical physics |
| Zdroj: | Physical Chemistry Chemical Physics Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (13), pp.9006-9010. ⟨10.1039/c7cp04100d⟩ |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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