Issue 3, 2024

Core-ionization spectrum of liquid water

Abstract

We present state-of-the-art calculations of the core-ionization spectrum of water. Despite significant progress in procedures developed to mitigate various experimental complications and uncertainties, the experimental determination of ionization energies of solvated species involves several non-trivial steps such as assessing the effect of the surface potential, electrolytes, and finite escape depths of photoelectrons. This provides a motivation to obtain robust theoretical values of the intrinsic bulk ionization energy and the corresponding solvent-induced shift. Here we develop theoretical protocols based on coupled-cluster theory and electrostatic embedding. Our value of the intrinsic solvent-induced shift of the 1sO ionization energy of water is −1.79 eV. The computed absolute position and the width of the 1sO peak in photoelectron spectrum of water are 538.47 eV and 1.44 eV, respectively, agreeing well with the best experimental values.

Graphical abstract: Core-ionization spectrum of liquid water

Supplementary files

Article information

Article type
Paper
Submitted
30 May 2023
Accepted
10 Nov 2023
First published
04 Jan 2024

Phys. Chem. Chem. Phys., 2024,26, 1845-1859

Core-ionization spectrum of liquid water

S. Dey, S. D. Folkestad, A. C. Paul, H. Koch and A. I. Krylov, Phys. Chem. Chem. Phys., 2024, 26, 1845 DOI: 10.1039/D3CP02499G

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