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 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.