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  Exact Potential Energy Surface for Molecules in Cavities

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-89FF-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-A683-C
Genre: Journal Article

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PhysRevLett.123.083201.pdf (Publisher version), 577KB
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© American Physical Society
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suppl.zip (Supplementary material), 7MB
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The supplemental material contains three mp4 movies and a pdf file describing them and reminding the main equations in the Exact Factorization approach.
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https://arxiv.org/abs/1906.02651 (Preprint)
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 Creators:
Lacombe, L.1, Author
Hoffmann, N.2, 3, 4, Author              
Maitra, N. T.1, 5, Author
Affiliations:
1Department of Physics and Astronomy, Hunter College of the City University of New York, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Center for Free-ElectronLaser Scienc, ou_persistent22              
4Department for Physics, University of Hamburg, ou_persistent22              
5Physics Program and Chemistry Program, Graduate Center of the City University of New York, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2019-05-312019-08-222019-08-23
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1906.02651
DOI: 10.1103/PhysRevLett.123.083201
 Degree: -

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Project name : Financial support from the U.S. National Science Foundation CHE-1566197 (L. L.) and the Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award No. DE-SC0015344 (N. T. M) is gratefully acknowledged. N. M. H. gratefully acknowledges funding from the Max-Planck Institute for the Structure and Dynamics of Matter, and an IMPRS fellowship.
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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 123 (8) Sequence Number: 083201 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1