Exact Potential Energy Surface for Molecules in Cavities

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

Research output: Contribution to journalArticle

6 Scopus citations

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 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
Volume123
Issue number8
DOIs
StatePublished - Aug 22 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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