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https://doi.org/10.1021/acs.jpca.1c04415
Copy DOIJournal: The Journal of Physical Chemistry A | Publication Date: Sep 2, 2021 |
Citations: 2 | License type: other-oa |
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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