Work

Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide In this work, we present the analytical derivation and implementation of the quantum electrodynamics Hartree–Fock Hessian. We investigate how electronic strong coupling influences molecular vibrational properties, applying this framework to formaldehyde, p -nitroaniline, and adamantane. Our analysis reveals cavity-induced changes in vibrational frequencies and intensities. Additionally, we show how the quantum electromagnetic field breaks molecular symmetry, activating previously forbidden infrared transitions. Our findings highlight the potential of coupling photonic and electronic degrees of freedom to control and modulate molecular vibrational properties in the ground state.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c00680

Authors: Alberto Barlini, Andrea Bianchi, Jan Haakon M. Trabski, Julien Bloino, Henrik Koch

Institutions: Scuola Normale Superiore, Norwegian University of Science and Technology

Language: English

Topic: Strong Light-Matter Interactions

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: European Commission, H2020 European Research Council