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The molecular electronic structure revealed by the magnetically induced Lorentz force density.
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2020-09-14 , DOI: 10.1063/5.0021928 Guglielmo Monaco 1 , Riccardo Zanasi 1
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2020-09-14 , DOI: 10.1063/5.0021928 Guglielmo Monaco 1 , Riccardo Zanasi 1
Affiliation
The energy change occurring by perturbing a closed-shell molecule, either fixed in space or randomly tumbling, by a uniform external magnetic field has been expressed in terms of the magnetically induced Lorentz force density, which, at difference with previously introduced energy-based quantities, is independent of the point-of-view. The divergence of the isotropically averaged magnetically induced Lorentz force density allows for a local definition of diamagnetic and paramagnetic responses and enables us to distinguish aromatic, antiaromatic, and non-aromatic molecules, as shown by calculations on benzene, cyclooctatetraene, and borazine. The isotropically averaged magnetically induced Lorentz force density turns out very similar to the gradient of the electron density. This similarity is justified in terms of the current knowledge on the current density. A way is opened for an insightful and simplified topological characterization of molecular electronic structure via the magnetic response.
中文翻译:
磁感应洛伦兹力密度揭示了分子电子结构。
通过磁场感应的洛伦兹力密度表达了通过扰动封闭的分子而形成的能量变化,该分子在空间中固定或随机翻滚,该分子在空间上固定或随机翻滚,这与先前引入的基于能量的量不同,与视角无关。各向同性平均磁感应洛伦兹力密度的发散允许局部定义抗磁性和顺磁性响应,并使我们能够区分芳族,抗芳族和非芳族分子,如对苯,环辛三烯和硼嗪的计算所示。各向同性平均磁感应洛伦兹力密度与电子密度的梯度非常相似。根据关于电流密度的当前知识,可以证明这种相似性。通过磁响应,为分子电子结构的见解和简化拓扑表征开辟了道路。
更新日期:2020-09-16
中文翻译:
磁感应洛伦兹力密度揭示了分子电子结构。
通过磁场感应的洛伦兹力密度表达了通过扰动封闭的分子而形成的能量变化,该分子在空间中固定或随机翻滚,该分子在空间上固定或随机翻滚,这与先前引入的基于能量的量不同,与视角无关。各向同性平均磁感应洛伦兹力密度的发散允许局部定义抗磁性和顺磁性响应,并使我们能够区分芳族,抗芳族和非芳族分子,如对苯,环辛三烯和硼嗪的计算所示。各向同性平均磁感应洛伦兹力密度与电子密度的梯度非常相似。根据关于电流密度的当前知识,可以证明这种相似性。通过磁响应,为分子电子结构的见解和简化拓扑表征开辟了道路。