Core-ionization spectrum of liquid water
We present state-of-the-art calculations of the core-ionization spectrum of water. The values of experimentally derived solvation shifts in the core 1s(O) 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 1s(O) ionization energy of water is -1.51 eV. The computed absolute position and the width of the 1s(O) in photoelectron spectrum of water are 538.75 eV and 1.44 eV, respectively, agree well with the best experimental values. Related ResearchCore-level states and related spectroscopies Interface between electronic structure, spectroscopy, and dynamics |
Funding is provided by:
 National Science Foundation |  U.S. Department of Energy |  U.S. Army Research Laboratory |  USC Dornsife College of Letters, Arts, and Sciences |
Contact info
SSC-409, University of Southern California
Los Angeles, CA 90089-0482
Phone: 213-740-4929 (Prof. Krylov), 213-740-0893 (Lab)
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