Chemistry in Quantum Cavities: Exact Results in Thermal Equilibrium and Modified Dissociation<sup>1</sup>

POSTER

Abstract

In recent years tremendous progress in the field of light-matter interactions has unveiled that strong coupling to an optical cavity can modify chemistry substantially. However, many fundamental questions of chemistry in cavities remain open today. This is also due to a lack of exact results that can be used to validate and benchmark approximate approaches. We provide, to our knowledge, the first exact numerical results for the Pauli-Fierz Hamiltonian of a three-body systems in 3D, coupled to one 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 of He, H2+ and HD+. We show the emergence of new bound polaritonic states beyond the dissociation energy limit of H2+ and we demonstrate the modification of chemical properties under thermal equilibrium conditions.

[1] Sidler, D.; Ruggenthaler, M.; Appel, H.; Rubio, A. J. Phys. Chem. Lett. 2020 (accepted), 10.1021/acs.jpclett.0c01556

*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))

Presenters

  • Dominik Sidler

    • Max Planck Inst Structure & Dynamics of Matter

Authors

  • Dominik Sidler

    • Max Planck Inst Structure & Dynamics of Matter

  • Michael Ruggenthaler

    • Max Planck Inst Structure & Dynamics of Matter
    • Theory Department, Max-Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany

  • Heiko Appel

    • Max Planck Inst Structure & Dynamics of Matter

  • Angel Rubio

    • Max Plank Institute for the Structure and Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute
    • Max Planck Institute for the Structure and Dynamics of Matter
    • Theory, Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Inst Structure & Dynamics of Matter
    • Physics, Max Planck Institute
    • Max Planck Institute for Structure and Dynamics of Matter and Center for Free-Electron Laser Science
    • Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, 22761 Hamburg, Germany
    • Max Planck Institute for the Structure and Dynamics of Matter and Center Free-Electron Laser Science, Hamburg, Germany
    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • MPSD Hamburg
    • Max Planck Institute
    • Max Planck Inst Structure & Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute, Simons Foundation NY, USA
    • Theory, Max Planck Inst Structure & Dynamics of Matter