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Is hyper-hardness more chemically relevant than expected?

Abstract : 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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Contributor : Agnès Bussy <>
Submitted on : Monday, August 5, 2013 - 4:19:06 PM
Last modification on : Tuesday, May 11, 2021 - 11:36:07 AM

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



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