1.
J Phys Chem A
; 125(36): 8090-8097, 2021 Sep 16.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34473520
RESUMO
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.