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  Quantum equilibration of the double-proton transfer in a model system porphine

Albareda Piquer, G., Riera, A., Gonzalez, M., Bofill, J. M., de Moreira, I. P. R., Valero, R., et al. (2020). Quantum equilibration of the double-proton transfer in a model system porphine. Physical Chemistry Chemical Physics, 22(39), 22332-22341. doi:10.1039/D0CP02991B.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-464D-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-4049-F
Genre: Journal Article

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https://arxiv.org/abs/1910.05982 (Preprint)
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https://dx.doi.org/10.1039/D0CP02991B (Publisher version)
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 Creators:
Albareda Piquer, G.1, 2, 3, Author              
Riera, A.4, Author
Gonzalez, M.3, 5, Author
Bofill, J. M.3, 6, Author
de Moreira, I. P. R.3, 5, Author
Valero, R.3, 5, Author
Tavernelli, I.7, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center forFree-Electron Laser Science, ou_persistent22              
3Institute of Theoretical and Computational Chemistry, Universitat de Barcelona, ou_persistent22              
4ICFO-Institut de Ciencies Fotoniques, The Barcelona Institute of Science and Technology, ou_persistent22              
5Departament de Cincia de Materials i Qumica Fsica, Universitat de Barcelona, ou_persistent22              
6Departament de Química Inorgànica i Orgànica, Universitat de Barcelona, ou_persistent22              
7IBM Research GmbH, Zurich Research Laboratory, ou_persistent22              

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 Abstract: There is a renewed interest in the derivation of statistical mechanics from the dynamics of closed quantum systems. A central part of this program is to understand how closed quantum systems, i.e., in the absence of a thermal bath, initialized far-from-equilibrium can share a dynamics that is typical to the relaxation towards thermal equilibrium. Equilibration dynamics has been traditionally studied with a focus on the so-called quenches of large-scale many-body systems. We consider here the equilibration of a two-dimensional molecular model system describing the double proton transfer reaction in porphine. Using numerical simulations, we show that equilibration indeed takes place very rapidly (∼200 fs) for initial states induced by pump–dump laser pulse control with energies well above the synchronous barrier. The resulting equilibration state is characterized by a strong delocalization of the probability density of the protons that can be explained, mechanistically, as the result of (i) an initial state consisting of a large superposition of vibrational states, and (ii) the presence of a very effective dephasing mechanism.

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Language(s): eng - English
 Dates: 2020-06-032020-09-072020-09-142020-10-21
 Publication Status: Published in print
 Pages: 10
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 1910.05982
DOI: 10.1039/D0CP02991B
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Grant ID : 752822
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

Source 1

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 22 (39) Sequence Number: - Start / End Page: 22332 - 22341 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1