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Title: Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

Abstract

The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2O)n after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. As a result, for situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects.

Authors:
 [1];  [2]
+ Show Author Affiliations
  1. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Hamburg (Germany)
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1312740
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Structural Dynamics
Additional Journal Information:
Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2329-7778
Publisher:
American Crystallographic Association/AIP
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; protons; photoionization; cluster dynamics; polymers; charged clusters

Citation Formats

Li, Zheng, and Vendrell, Oriol. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization. United States: N. p., 2016. Web. doi:10.1063/1.4939897.
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Li, Zheng, & Vendrell, Oriol. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization. United States. https://doi.org/10.1063/1.4939897
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Li, Zheng, and Vendrell, Oriol. Wed . "Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization". United States. https://doi.org/10.1063/1.4939897. https://www.osti.gov/servlets/purl/1312740.
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@article{osti_1312740,
title = {Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization},
author = {Li, Zheng and Vendrell, Oriol},
abstractNote = {The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2O)n after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. As a result, for situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects.},
doi = {10.1063/1.4939897},
journal = {Structural Dynamics},
number = 4,
volume = 3,
place = {United States},
year = {Wed Jan 13 00:00:00 EST 2016},
month = {Wed Jan 13 00:00:00 EST 2016}
}
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https://doi.org/10.1063/1.4939897
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Ultrafast isomerization initiated by X-ray core ionization
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journal, January 2009

  • Kuś, Tomasz; Lotrich, Victor F.; Perera, Ajith
  • The Journal of Chemical Physics, Vol. 131, Issue 10
  • DOI: 10.1063/1.3231684

Incorporation of electronically nonadiabatic effects into bimolecular reactive systems. I. Theory
journal, February 1977

  • Top, Zvi H.; Baer, Michael
  • The Journal of Chemical Physics, Vol. 66, Issue 3
  • DOI: 10.1063/1.434032

Molecular dynamics with electronic transitions
journal, July 1990

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 93, Issue 2
  • DOI: 10.1063/1.459170

Time‐dependent photodissociation of methyl iodide with five active modes
journal, October 1994

  • Hammerich, Audrey Dell; Manthe, Uwe; Kosloff, Ronnie
  • The Journal of Chemical Physics, Vol. 101, Issue 7
  • DOI: 10.1063/1.467349

Perspective: Nonadiabatic dynamics theory
journal, December 2012

  • Tully, John C.
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Correlated Dynamics of the Motion of Proton-Hole Wave Packets in a Photoionized Water Cluster
journal, January 2013

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Quantum Structure of the Intermolecular Proton Bond
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BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection
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    Works referencing / citing this record:

    Preface to the Special Edition on Femtochemistry and “The Hamburg Conference on Femtochemistry 2015 (FEMTO12)”
    journal, July 2016

    • Mullins, Terry; Küpper, Jochen
    • Structural Dynamics, Vol. 3, Issue 4
    • DOI: 10.1063/1.4961613

    Preface to the Special Edition on Femtochemistry and “The Hamburg Conference on Femtochemistry 2015 (FEMTO12)”
    text, January 2016

    Preface to the Special Edition on Femtochemistry and “The Hamburg Conference on Femtochemistry 2015 (FEMTO12)”
    text, January 2016

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