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Accurate Vertical Ionization Energy of Water and Retrieval of True Ultraviolet Photoelectron Spectra of Aqueous Solutions

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). Green open access

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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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