Scholz, Michael S;
Fortune, William G;
Tau, Omri;
Fielding, Helen H;
(2022)
Accurate Vertical Ionization Energy of Water and Retrieval of True Ultraviolet Photoelectron Spectra of Aqueous Solutions.
The Journal of Physical Chemistry Letters
, 13
pp. 6889-6895.
10.1021/acs.jpclett.2c01768.
(In press).
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Abstract
Ultraviolet (UV) photoelectron spectroscopy provides a direct way of measuring valence electronic structure; however, its application to aqueous solutions has been hampered by a lack of quantitative understanding of how inelastic scattering of low-energy (<5 eV) electrons in liquid water distorts the measured electron kinetic energy distributions. Here, we present an efficient and widely applicable method for retrieving true UV photoelectron spectra of aqueous solutions. Our method combines Monte Carlo simulations of electron scattering and spectral inversion, with molecular dynamics simulations of depth profiles of organic solutes in aqueous solution. Its application is demonstrated for both liquid water, and aqueous solutions of phenol and phenolate, which are ubiquitous biologically relevant structural motifs.
| Type: | Article |
|---|---|
| Title: | Accurate Vertical Ionization Energy of Water and Retrieval of True Ultraviolet Photoelectron Spectra of Aqueous Solutions |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpclett.2c01768 |
| Publisher version: | https://doi.org/10.1021/acs.jpclett.2c01768 |
| Language: | English |
| Additional information: | This is an Open Access article published under a Creative Commons Attribution 4.0 International (CC BY 4.0) Licence (https://creativecommons.org/licenses/by/4.0/). |
| Keywords: | Aromatic compounds, Binding energy, Scattering, Solution chemistry, Water |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10152850 |
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