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

International audienceIn 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