Exact Potential Energy Surface for Molecules in Cavities

Lionel Lacombe, Norah M. Hoffmann, Neepa T. Maitra

Research output: Contribution to journalArticlepeer-review


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 we discuss cavity modifications of its structure responsible for the suppression. The results highlight the interplay between nonadiabatic effects from coupling to photons and coupling to electrons and suggest caution is needed when applying traditional dynamics methods based on polaritonic surfaces.

Original languageEnglish (US)
Article number083201
JournalPhysical Review Letters
Issue number8
StatePublished - Aug 22 2019

ASJC Scopus subject areas

  • General Physics and Astronomy


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