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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
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-02-27 00:00:00 , DOI: 10.1039/c7cp04100d
F. Guégan 1, 2, 3, 4, 5 , W. Lamine 1, 2, 3, 4, 5 , H. Chermette 1, 2, 3, 4, 5 , C. Morell 1, 2, 3, 4, 5
Affiliation  

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.

中文翻译:

CA Polanco-Ramirez,M。Franco-Pérez,J。Carmona-Espíndola,JLGázquez和PW Ayers,Phys对“重新定义局部硬度和硬度核的定义”发表评论化学 化学 物理 ,2017年,19,12355

在最近的一篇文章中,Polanco-Ramirez等人。从能量相对于电子数的一阶导数和链规则的巧妙运用开始,提出了关于局部化学势和局部硬度的新定义。在这篇评论中,我们表明这种推导自然出现在能量的泰勒展开中,表明Polanco-Ramirez等人的结构是正确的不是人为建造的。
更新日期:2018-02-27
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