Absolute Energy Levels of Liquid Water
Absolute Energy Levels of Liquid Water is a scholarly work by Francesco Ambrosio, Zhendong Guo, and Alfredo Pasquarello, published in 2018 in ''Journal of Physical Chemistry Letters''. The main subjects of the publication include chemistry, electronic structure, materials science, vacuum level, Analytical Chemistry, ionization, hydrogen, electron, band gap, ionization energy, Ab initio quantum chemistry methods, electronic band structure, atomic physics, ab initio, spectral line, electron affinity, proton-coupled electron transfer, quantum biology, and photoemission spectroscopy. The authors determine the ionization potential (IP) and the electron affinity (EA) of liquid water together with the absolute redox level of the standard hydrogen electrode (SHE) by combining advanced electronic-structure calculations, ab initio molecular dynamics simulations, thermodynamic integration, and potential alignment at the water-vacuum interface.