Intermolecular interactions in optical cavities: An ab initio QED study
Intermolecular interactions in optical cavities: An ab initio QED study
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DOI：
10.1063/5.0039256
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发表时间：
2021-03-07
影响因子：
4.4
通讯作者：
Koch, Henrik
中科院分区：
文献类型：
--
作者：
Haugland, Tor S.;Schaefer, Christian;Koch, Henrik
与共价键相比，分子间键较弱，但它们足以影响大分子系统的性质。在这项工作中，我们研究如何强大的光-物质耦合内的光学腔可以修改分子间的力量，并说明在他们的描述相关的变化的必要性。腔体内的电磁场可以调制弱束缚复合物的基态性质。调整场极化和腔频率，相互作用可以稳定或不稳定，电子密度，偶极矩和极化率可以改变。我们证明了电子-光子关联是描述强光-物质耦合中分子间相互作用的基础。这项工作提出了光学腔作为一种新的工具来操纵和控制基态性质，溶剂效应，分子和材料的分子间相互作用。
Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to influence the properties of large molecular systems. In this work, we investigate how strong light-matter coupling inside an optical cavity can modify intermolecular forces and illustrate the varying necessity of correlation in their description. The electromagnetic field inside the cavity can modulate the ground state properties of weakly bound complexes. Tuning the field polarization and cavity frequency, the interactions can be stabilized or destabilized, and electron densities, dipole moments, and polarizabilities can be altered. We demonstrate that electron-photon correlation is fundamental to describe intermolecular interactions in strong light-matter coupling. This work proposes optical cavities as a novel tool to manipulate and control ground state properties, solvent effects, and intermolecular interactions for molecules and materials.