Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model,The Journal of Physical Chemistry A

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Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2021-09-02 , DOI: 10.1021/acs.jpca.1c04415
R D Moulandou-Koumba _{1,

2} , M Y Doggui _{1,

3} , S N'Sikabaka ₂ , J-M Ouamba ₂ , Y Arfaoui ₃ , G Frapper ₁ , F Guégan ₁

Affiliation

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.

中文翻译：

费米-狄拉克衍生反应性描述符的提议：超越前沿 MO 模型

在本文中，我们从费米-狄拉克布居方案导出了一个反应性描述符，应用于分子系统的密度泛函计算。假设当温度从 0 K 略微升高时分子轨道仅发生轻微变化，我们研究了电子密度对温度变化的响应。与通常的概念密度泛函理论描述符建立了联系，并给出并讨论了一些代表性例子的电子密度的T变化。

更新日期：2021-09-16

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