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

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]
  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:
Grant/Contract Number:
AC02-76SF00515
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
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; protons; photoionization; cluster dynamics; polymers; charged clusters
OSTI Identifier:
1312740

Li, Zheng, and Vendrell, Oriol. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization. United States: N. p., Web. doi:10.1063/1.4939897.
Li, Zheng, & Vendrell, Oriol. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization. United States. doi:10.1063/1.4939897.
Li, Zheng, and Vendrell, Oriol. 2016. "Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization". United States. doi:10.1063/1.4939897. https://www.osti.gov/servlets/purl/1312740.
@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 = {2016},
month = {1}
}