期刊
JOURNAL OF MOLECULAR MODELING
卷 19, 期 7, 页码 2893-2900出版社
SPRINGER
DOI: 10.1007/s00894-013-1778-z
关键词
Conceptual DFT; Dual descriptor; Hardness derivatives; Principle of maximum hardness
类别
资金
- Evaluation-orientation de la Cooperation Scientifique and Comision Nacional de Investigacion Cientifica y Tecnologica (ECOS-CONICYT [C11E03]
- le Commissariat a l'Energie Atomtique (CEA-Grenoble)
- Grand Equipement National de Calcul Intensif (GENCI) [gen6836, gen6834]
- Fondo Nacional de Desarrollo Cientifico y Tecnologico (FONDECYT) [1090460]
- Grand Equipement National de Calcul Intensif./Centre Informatique National de l'Enseignemenet Superieur (GENCI/CINES) [cpt2130]
In this work, the third derivative of the energy with respect to the number of electrons, the so-called hyper-hardness, is investigated to assess whether this quantity has a chemical meaning. To achieve this goal a new working expression for hyper-hardness is developed and analyzed. It transpired from this analysis that hyper-hardness, just like hardness, can measure the reactivity or the stability of electron systems. Interestingly, positive values of hyper-hardness point to quite stable species such as noble gases and molecules. On the other hand, radicals almost always display large negative values of hyper-hardness.
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