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Proposal of a Fermi-Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model
R D Moulandou-Koumba1,2, M Y Doggui1,3, S N'Sikabaka2
1IC2MP UMR 7285, Université de Poitiers-CNRS, 4, rue Michel Brunet, TSA 51106, 86073 Cedex 9 Poitiers, France.
Abstract:
In this paper, we derive a reactivity descriptor stemming from the Fermi-Dirac population scheme, applied to density functional calculations on molecular systems. Assuming that 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 density functional theory descriptors is made, and the T-variation of electron density for some representative examples is given and discussed.
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