Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole moments

• URL: http://arxiv.org/abs/2404.10680v2
• Date: Tue, 16 Jul 2024 12:32:52 GMT
• Title: Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole moments
• Authors: Lucas Borges, Thomas Schnappinger, Markus Kowalewski,
• Abstract summary: We extend the Tavis-Cummings model for molecular ensembles. We simulate excited-state dynamics and spectroscopy of MgH$+$ molecules resonantly coupled to an optical cavity.
• Score: 0.0
• License: http://creativecommons.org/publicdomain/zero/1.0/
• Abstract: Strong coupling of organic molecules to the vacuum field of a nanoscale cavity can be used to modify their chemical and physical properties. We extend the Tavis-Cummings model for molecular ensembles and show that the often neglected interaction terms arising from the static dipole moment and the dipole self-energy are essential for a correct description of the light-matter interaction in polaritonic chemistry. On the basis of a full quantum description, we simulate the excited-state dynamics and spectroscopy of MgH$^+$ molecules resonantly coupled to an optical cavity. We show that the inclusion of static dipole moments and the dipole self-energy is necessary to obtain a consistent model. We construct an efficient two-level system approach that reproduces the main features of the real molecular system and may be used to simulate larger molecular ensembles.

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