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

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 orbitals only marginally change when temperature is slightly increased 0 K, study response of electron in temperature. Connection with usual conceptual theory descriptors made, and T-variation for some representative examples given discussed.