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  Intermolecular interactions in optical cavities: An ab initio QED study

Haugland, T. S., Schäfer, C., Ronca, E., Rubio, A., & Koch, H. (2021). Intermolecular interactions in optical cavities: An ab initio QED study. The Journal of Chemical Physics, 154(9): 094113. doi:10.1063/5.0039256.

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This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 154, 094113 (2021) and may be found at https://doi.org/10.1063/5.0039256.
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https://arxiv.org/abs/2012.01080 (Preprint)
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https://dx.doi.org/10.1063/5.0039256 (Publisher version)
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https://dx.doi.org/10.1063/10.0003732 (Supplementary material)
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 Creators:
Haugland, T. S.1, Author
Schäfer, C.2, 3, Author              
Ronca, E.2, 3, 4, Author              
Rubio, A.2, 3, 5, 6, Author              
Koch, H.1, 7, Author
Affiliations:
1Department of Chemistry, Norwegian University of Science and Technology, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Center for Free-Electron Laser Science, ou_persistent22              
4Instituto per i Processi Chimico Fisici del CNR (IPCF-CNR), ou_persistent22              
5Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
6Nano-Bio Spectroscopy Group, Departamento de Física de Materiales, Universidad del País Vasco, ou_persistent22              
7Scuola Normale Superiore, ou_persistent22              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2020-12-022021-02-052021-03-022021-03-07
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: arXiv: 2012.01080
DOI: 10.1063/5.0039256
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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 154 (9) Sequence Number: 094113 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226