Core-Ionization Spectrum of Liquid Water

31 May 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We present state-of-the-art calculations of the core-ionization spectrum of water. The values of experimentally derived solvation shifts in the core 1sO ionization energy of water vary from -1.3 to -2.8 eV due to difficulties in assessing the effect of the surface potential. This provides a motivation to obtain a robust theoretical value of the shift. Here we develop theoretical protocols based on coupled-cluster theory and electrostatic embedding. Our value of the solvent-induced shift of the core 1sO ionization energy of water is -1.51 eV. The computed absolute position and the width of the 1sO in photoelectron spectrum of water are 538.75 eV and 1.44 eV, respectively, agree well with the best experimental values.


quantum chemistry
water structure

Supplementary materials

Core-Ionization Spectrum of Liquid Water: Supplemental Information
This document provides the address of the coordinate files and additional information about the main paper.


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