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

Authors :
Borges, Lucas
Schnappinger, Thomas
Kowalewski, Markus
Borges, Lucas
Schnappinger, Thomas
Kowalewski, Markus
Publication Year :
2024

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.

Details

Database :
OAIster
Notes :
application/pdf, English
Publication Type :
Electronic Resource
Accession number :
edsoai.on1457483948
Document Type :
Electronic Resource
Full Text :
https://doi.org/10.1063.5.0214362