| Autor: |
Scholz MS; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom., Fortune WG; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom., Tau O; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom., Fielding HH; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom. |
| Abstrakt: |
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. |
