Exact Potential Energy Surface for Molecules in Cavities

Lacombe, L.; Hoffmann, N.; Maitra, N. T.

doi:10.1103/PhysRevLett.123.083201

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Exact Potential Energy Surface for Molecules in Cavities

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Hoffmann, N.
Department of Physics and Astronomy, Hunter College of the City University of New York;
International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-ElectronLaser Science;

External Resource

https://arxiv.org/abs/1906.02651
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https://dx.doi.org/10.1103/PhysRevLett.123.083201
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PhysRevLett.123.083201.pdf
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suppl.zip
(Supplementary material), 7MB

Citation

Lacombe, L., Hoffmann, N., & Maitra, N. T. (2019). Exact Potential Energy Surface for Molecules in Cavities. Physical Review Letters, 123(8): 083201. doi:10.1103/PhysRevLett.123.083201.

Cite as: https://hdl.handle.net/21.11116/0000-0005-D619-E

Abstract

We find and analyze the exact time-dependent potential energy surface driving the proton motion for a model of cavity-induced suppression of proton-coupled electron-transfer. We show how, in contrast to the polaritonic surfaces, its features directly correlate to the proton dynamics and discuss cavity-modifications of its structure responsible for the suppression. The results highlight the interplay between non-adiabatic effects from coupling to photons and coupling to electrons, and suggest caution is needed when applying traditional dynamics methods based on polaritonic surfaces.