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Exact Potential Energy Surface for Molecules in Cavities

MPG-Autoren
/persons/resource/persons207335

Hoffmann,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-ElectronLaser Scienc;
Department of Physics and Astronomy, Hunter College of the City University of New York;

Externe Ressourcen

https://arxiv.org/abs/1906.02651
(Preprint)

https://dx.doi.org/10.1103/PhysRevLett.123.083201
(Verlagsversion)

Volltexte (beschränkter Zugriff)
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Volltexte (frei zugänglich)

PhysRevLett.123.083201.pdf
(Verlagsversion), 577KB

Ergänzendes Material (frei zugänglich)

suppl.zip
(Ergänzendes Material), 7MB

Zitation

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.


Zitierlink: https://hdl.handle.net/21.11116/0000-0004-89FF-3
Zusammenfassung
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.