Simulated XUV photoelectron spectra of THz-pumped liquid water
Abstract
Highly intense, sub-picosecond terahertz (THz) pulses can be used to induce ultrafast temperature jumps (T-jumps) in liquid water. A supercritical state of gas-like water with liquid density is established, and the accompanying structural changes are expected to give rise to time-dependent chemical shifts. We investigate the possibility of using extreme ultraviolet photoelectron spectroscopy as a probe for ultrafast dynamics induced by sub-picosecond THz pulses of varying intensities and frequencies. To this end, we use ab initio methods to calculate photoionization cross sections and photoelectron energies of (H2O)20 clusters embedded in an aqueous environment represented by point charges. The cluster geometries are sampled from ab initio molecular dynamics simulations modeling the THz-water interactions. Here we find that the peaks in the valence photoelectron spectrum are shifted by up to 0.4 eV after the pump pulse and that they are broadened with respect to unheated water. The shifts can be connected to structural changes caused by the heating, but due to saturation effects they are not sensitive enough to serve as a thermometer for T-jumped water.
- Authors:
-
[1];
[2];
[3];
[2];
[1]
- Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Univ. of Hamburg, Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Hamburg (Germany)
- Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
- Stanford Univ., Menlo Park, CA (United States). SLAC National Accelerator Lab
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1503409
- Grant/Contract Number:
- AC02-76SF00515
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 150; Journal Issue: 4; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Arnold, Caroline, Inhester, Ludger, Carbajo, Sergio, Welsch, Ralph, and Santra, Robin. Simulated XUV photoelectron spectra of THz-pumped liquid water. United States: N. p., 2019.
Web. doi:10.1063/1.5054272.
Arnold, Caroline, Inhester, Ludger, Carbajo, Sergio, Welsch, Ralph, & Santra, Robin. Simulated XUV photoelectron spectra of THz-pumped liquid water. United States. https://doi.org/10.1063/1.5054272
Arnold, Caroline, Inhester, Ludger, Carbajo, Sergio, Welsch, Ralph, and Santra, Robin. Tue .
"Simulated XUV photoelectron spectra of THz-pumped liquid water". United States. https://doi.org/10.1063/1.5054272. https://www.osti.gov/servlets/purl/1503409.
@article{osti_1503409,
title = {Simulated XUV photoelectron spectra of THz-pumped liquid water},
author = {Arnold, Caroline and Inhester, Ludger and Carbajo, Sergio and Welsch, Ralph and Santra, Robin},
abstractNote = {Highly intense, sub-picosecond terahertz (THz) pulses can be used to induce ultrafast temperature jumps (T-jumps) in liquid water. A supercritical state of gas-like water with liquid density is established, and the accompanying structural changes are expected to give rise to time-dependent chemical shifts. We investigate the possibility of using extreme ultraviolet photoelectron spectroscopy as a probe for ultrafast dynamics induced by sub-picosecond THz pulses of varying intensities and frequencies. To this end, we use ab initio methods to calculate photoionization cross sections and photoelectron energies of (H2O)20 clusters embedded in an aqueous environment represented by point charges. The cluster geometries are sampled from ab initio molecular dynamics simulations modeling the THz-water interactions. Here we find that the peaks in the valence photoelectron spectrum are shifted by up to 0.4 eV after the pump pulse and that they are broadened with respect to unheated water. The shifts can be connected to structural changes caused by the heating, but due to saturation effects they are not sensitive enough to serve as a thermometer for T-jumped water.},
doi = {10.1063/1.5054272},
journal = {Journal of Chemical Physics},
number = 4,
volume = 150,
place = {United States},
year = {Tue Jan 29 00:00:00 EST 2019},
month = {Tue Jan 29 00:00:00 EST 2019}
}
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