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  Chemistry in Quantum Cavities: Exact Results, the Impact of Thermal Velocities, and Modified Dissociation

Sidler, D., Ruggenthaler, M., Appel, H., & Rubio, A. (2020). Chemistry in Quantum Cavities: Exact Results, the Impact of Thermal Velocities, and Modified Dissociation. The Journal of Physical Chemistry Letters, 11(18), 7525-7530. doi:10.1021/acs.jpclett.0c01556.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0007-3713-6 Version Permalink: https://hdl.handle.net/21.11116/0000-000B-BD16-8
Genre: Journal Article

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Theoretical and simulation details given with respect to COM separation, PZW transformation, observables, numerical representation, integration procedures, input parameters, and convergence tests; additional observables calculated for He, HD+, and H2+
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Electronic Supporting Information files are available without a subscription to ACS Web Editions. The American Chemical Society holds a copyright ownership interest in any copyrightable Supporting Information. Files available from the ACS website may be downloaded for personal use only. Users are not otherwise permitted to reproduce, republish, redistribute, or sell any Supporting Information from the ACS website, either in whole or in part, in either machine-readable form or any other form without permission from the American Chemical Society. For permission to reproduce, republish and redistribute this material, requesters must process their own requests via the RightsLink permission system. Information about how to use the RightsLink permission system can be found at http://pubs.acs.org/page/copyright/permissions.html.
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 Creators:
Sidler, D.1, 2, Author           
Ruggenthaler, M.1, 2, Author           
Appel, H.1, 2, Author           
Rubio, A.1, 2, 3, 4, Author           
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3Center for Computational Quantum Physics, Flatiron Institute, ou_persistent22              
4Nano-Bio Spectroscopy Group, Universidad del Pais Vasco, ou_persistent22              

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 Abstract: In recent years tremendous progress in the field of light–matter interactions has unveiled that strong coupling to the modes of an optical cavity can alter chemistry even at room temperature. Despite these impressive advances, many fundamental questions of chemistry in cavities remain unanswered. This is also due to a lack of exact results that can be used to validate and benchmark approximate approaches. In this work we provide such reference calculations from exact diagonalization of the Pauli–Fierz Hamiltonian in the long-wavelength limit with an effective cavity mode. This allows us to investigate the reliability of the ubiquitous Jaynes–Cummings model not only for electronic but also for the case of ro-vibrational transitions. We demonstrate how the commonly ignored thermal velocity of charged molecular systems can influence chemical properties while leaving the spectra invariant. Furthermore, we show the emergence of new bound polaritonic states beyond the dissociation energy limit.

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Language(s): eng - English
 Dates: 2020-05-202020-08-172020-08-172020-09-17
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.0c01556
 Degree: -

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Project name : The authors thank Davis Welakuh, Christian Schäfer, and Johannes Flick for helpful discussions and critical comments. In addition, many thanks to Rene Jestädt for providing his matter-only code, which acts as an invaluable basis for the implementation of the coupled problem. This work was made possible through the support of the RouTe Project (13N14839), financed by the Federal Ministry of Education and Research (Bundesministerium für Bildung und Forschung (BMBF)) and supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence “Advanced Imaging of Matter”(AIM), and Grupos Consolidados (IT1249-19). The Flatiron Institute is a division of the Simons Foundation.
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 11 (18) Sequence Number: - Start / End Page: 7525 - 7530 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185