ArticleThe journal of physical chemistry. A2023
Theory for Cavity-Modified Ground-State Reactivities via Electron-Photon Interactions.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Investigating Cavity Quantum Electrodynamics-Enabled Endo/Exo-Selectivities in a Diels-Alder Reaction.The journal of physical chemistry. A · 2025Article
- Strong Coupling Møller-Plesset Perturbation Theory.Journal of chemical theory and computation · 2025Article
- Cavity Quantum Electrodynamics EnablesJournal of the American Chemical Society · 2024Article
- Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics.Chemical reviews · 2023Review
- Investigating Molecular Exciton Polaritons UsingThe journal of physical chemistry letters · 2023Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We provide a simple and intuitive theory to explain how coupling a molecule to an optical cavity can modify ground-state chemical reactivity by exploiting intrinsic quantum behaviors of light-matter interactions. Using the recently developed polarized Fock states representation, we demonstrate that the change of the ground-state potential is achieved due to the scaling of diabatic electronic couplings with the overlap of the polarized Fock states. Our theory predicts that for a proton-transfer model system, the ground-state barrier height can be modified through light-matter interactions when the cavity frequency is in the electronic excitation range. Our simple theory explains several recent computational investigations that discovered the same effect. We further demonstrate that under the deep strong coupling limit of the light and matter, the polaritonic ground and first excited eigenstates become the Mulliken-Hush diabatic states, which are the eigenstates of the dipole operator. This work provides a simple but powerful theoretical framework to understand how strong coupling between the molecule and the cavity can modify ground-state reactivities.
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Registered trials
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