Is hyper-hardness more chemically relevant than expected? - Archive ouverte HAL
Article Dans Une Revue Journal of Molecular Modeling Année : 2013

Is hyper-hardness more chemically relevant than expected?

Résumé

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.

Dates et versions

hal-00850197 , version 1 (05-08-2013)

Identifiants

Citer

Christophe Morell, André Grand, Alejandro Toro-Labbé, Henry Chermette. Is hyper-hardness more chemically relevant than expected?. Journal of Molecular Modeling, 2013, 19 (7), pp.2893-2900. ⟨10.1007/s00894-013-1778-z⟩. ⟨hal-00850197⟩
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