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  Tracing Photoinduced Hydrogen Migration in Alcohol Dications from Time-Resolved Molecular-Frame Photoelectron Angular Distributions

Kuraoka, T., Goto, S., Kanno, M., Díaz-Tendero, S., Reino-González, J., Trinter, F., et al. (2024). Tracing Photoinduced Hydrogen Migration in Alcohol Dications from Time-Resolved Molecular-Frame Photoelectron Angular Distributions. The Journal of Physical Chemistry A, 128(7), 1241-1249. doi:10.1021/acs.jpca.3c07640.

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Kuraoka, T., Author
Goto, S., Author
Kanno, M., Author
Díaz-Tendero, S., Author
Reino-González, J., Author
Trinter, F., Author
Pier, A., Author
Sommerlad, L., Author
Melzer, N., Author
McGinnis, O. D., Author
Kruse, J., Author
Wenzel, T., Author
Jahnke, T.1, Author                 
Xue, H., Author
Kishimoto, N., Author
Yoshikawa, K., Author
Tamura, Y., Author
Ota, F., Author
Hatada, K., Author
Ueda, K., Author
Martín, F., Author more..
Affiliations:
1Division Prof. Dr. Thomas Pfeifer, MPI for Nuclear Physics, Max Planck Society, ou_2025284              

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 Abstract: The recent implementation of attosecond and few-femtosecond X-ray pump/X-ray probe schemes in large-scale free-electron laser facilities has opened the way to visualize fast nuclear dynamics in molecules with unprecedented temporal and spatial resolution. Here, we present the results of theoretical calculations showing how polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) can be used to visualize the dynamics of hydrogen migration in methanol, ethanol, propanol, and isopropyl alcohol dications generated by X-ray irradiation of the corresponding neutral species. We show that changes in the PA-MFPADs with the pump–probe delay as a result of intramolecular photoelectron diffraction carry information on the dynamics of hydrogen migration in real space. Although visualization of this dynamics is more straightforward in the smaller systems, methanol and ethanol, one can still recognize the signature of that motion in propanol and isopropyl alcohol and assign a tentative path to it. A possible pathway for a corresponding experiment requires an angularly resolved detection of photoelectrons in coincidence with molecular fragment ions used to define a molecular frame of reference. Such studies have become, in principle, possible since the first XFELs with sufficiently high repetition rates have emerged. To further support our findings, we provide experimental evidence of H migration in ethanol−OD from ion–ion coincidence measurements performed with synchrotron radiation.

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 Dates: 2024-02-07
 Publication Status: Issued
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1021/acs.jpca.3c07640
 Degree: -

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Title: The Journal of Physical Chemistry A
  Abbreviation : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: - Volume / Issue: 128 (7) Sequence Number: - Start / End Page: 1241 - 1249 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4