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Lausanne researchers solve mystery of electronic water structure

Researchers at the Swiss Federal Institute of Technology in Lausanne (EPFL) have decoded the electronic structure of water. Knowledge of this is of fundamental importance for science and technology, EPFL wrote in a press release on Tuesday.

"Despite the enormous number of experimental and theoretical studies on liquid water, the scientific community has not yet reached a consensus on its electronic structure," the authors wrote in the study in the journal "Proceedings" of the US Academy of Sciences ("Pnas")

One of these as yet unsolved mysteries concerns the so-called electron affinity, as the EPFL explained. In other words, the amount of energy that is released when an atom accepts an electron. It is a measure of how strongly an atom attracts electrons. Other unsolved mysteries about the electronic properties of water concerned the so-called band gap and the ionization potential.

Theory and experiment agree

Even the most accurate current theory of electron structure has not improved our knowledge of them, the EPFL wrote. These properties are essential for understanding the behavior of electrons in water and could play a role in biological systems, environmental cycles and technological applications such as the conversion of solar energy.

In their study, the researchers led by Alfredo Pasquarello looked for a theoretical explanatory framework that more accurately matches the experimentally measured behavior of water. To this end, they refined a complicated mathematical model called "many-body perturbation theory" with a so-called vertex correction.

With success: "Our investigation of the energy levels of water brings the top-class theory closer to the experiment," study leader Pasquarello was quoted as saying in the press release. This opens up new possibilities, for example in the search for material properties with specific electronic functionalities.


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