Article Dans Une Revue Journal of Physical Chemistry A Année : 2021

Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model

Résumé

In this paper, we derive a reactivity descriptor stemming from the Fermi-Dirac population scheme, applied to density functional calculations on molecular systems. Assuming molecular orbitals only marginally change when temperature is slightly increased from 0 K, we study the response of electron density to a change in temperature. Connection with usual conceptual DFT descriptors is made, and the T-variation of electron density for some representative examples is given and discussed.

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hal-04122375 , version 1 (08-06-2023)

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R. Moulandou-Koumba, M. Doggui, S. N’sikabaka, Jean-Maurille Ouamba, Y. Arfaoui, et al.. Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model. Journal of Physical Chemistry A, 2021, 125 (36), pp.8090-8097. ⟨10.1021/acs.jpca.1c04415⟩. ⟨hal-04122375⟩
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