ArticleJournal of chemical theory and computation2023
Ab Initio Vibro-Polaritonic Spectra in Strongly Coupled Cavity-Molecule Systems.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Collective Rabi-Driven Vibrational Activation in Molecular Polaritons.Nano letters · 2026Article
- Cavity Born-Oppenheimer Coupled Cluster Theory: Toward Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime.Journal of chemical theory and computation · 2025Article
- Exploring Molecular Equilibrium Geometries in Static and Quantized Fields.Journal of chemical theory and computation · 2025Article
- Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian.Journal of chemical theory and computation · 2025Article
- Molecular Polarizability under Vibrational Strong Coupling.Journal of chemical theory and computation · 2025Article
- Disentangling collective coupling in vibrational polaritons with double quantum coherence spectroscopy.The Journal of chemical physics · 2024Article
- Correction to Ab Initio Vibro-Polaritonic Spectra in Strongly Coupled Cavity-Molecule Systems.Journal of chemical theory and computation · 2024Article
- Analytical Evaluation of Ground State Gradients in Quantum Electrodynamics Coupled Cluster Theory.Journal of chemical theory and computation · 2024Article
- Do Molecular Geometries Change Under Vibrational Strong Coupling?The journal of physical chemistry letters · 2024Article
- Extending the Tavis-Cummings model for molecular ensembles-Exploring the effects of dipole self-energies and static dipole moments.The Journal of chemical physics · 2024Article
- Unraveling a Cavity-Induced Molecular Polarization Mechanism from Collective Vibrational Strong Coupling.The journal of physical chemistry letters · 2024Article
- A Quantum Chemistry Approach to Linear Vibro-Polaritonic Infrared Spectra with Perturbative Electron-Photon Correlation.The journal of physical chemistry letters · 2024Article
Corrections and comments
- Erratum issued
Authors and funding
2 authors.
Funding
Abstract
Recent experiments have revealed the profound effect of strong light-matter interactions in optical cavities on the electronic ground state of molecular systems. This phenomenon, known as vibrational strong coupling, can modify reaction rates and induce the formation of molecular vibrational polaritons, hybrid states involving both photon modes, and vibrational modes of molecules. We present an ab initio methodology based on the cavity Born-Oppenheimer Hartree-Fock ansatz, which is specifically powerful for ensembles of molecules, to calculate vibro-polaritonic IR spectra. This method allows for a comprehensive analysis of these hybrid states. Our semiclassical approach, validated against full quantum simulations, reproduces key features of the vibro-polaritonic spectra. The underlying analytic gradients also allow for optimization of cavity-coupled molecular systems and performing semiclassical dynamics simulations.
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