Dynamics of Ionized Water Clusters and Radical Cations
Summary
The study of ionized water clusters and associated radical cations occupies a central position in understanding fundamental processes ranging from atmospheric chemistry to radiation biology. When water clusters absorb sufficient energy to eject an electron, the resulting radical cations undergo rapid structural and electronic reorganisation. These changes manifest as proton transfers along hydrogen‐bonded networks or the formation of non‐classical two‐centre three‐electron bonds, often referred to as hemibonds. The interplay between ultrafast electronic relaxation, nuclear motion and solvation effects dictates the fate of these clusters, governing pathways such as fragmentation, charge delocalisation and secondary chemistry leading to hydroxyl radicals. Experimental advances in spectroscopy and molecular beams, coupled with real‐time non-adiabatic simulations, have revealed how cluster size, temperature and environment influence the competition between proton-transferred and hemibonded motifs. Insights into charge localisation, proton-hole separation and energy partitioning in model systems underpin our understanding of radiolysis in bulk water, ion-driven chemistry in the upper atmosphere and selective ionisation strategies in mass spectrometry. The global significance of this field lies in its capacity to link microscopic reaction mechanisms to macroscopic phenomena, such as radiation damage in biological tissues, ozone formation and nanoparticle-mediated radiotherapy enhancement.
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Dynamics of Ionized Water Clusters and Radical Cations publication trend
The graph below shows the total number of articles in dynamics of ionized water clusters and radical cations across all publications each year (not limited to Nature Index journals).
Technical terms
Radical cation: A positively charged ion bearing an unpaired electron, formed by removal of one electron from a neutral molecule.
Hydrogen bond: An electrostatic attraction between a hydrogen atom covalently bound to an electronegative atom and another electronegative atom.
Proton transfer: The movement of a proton between donor and acceptor sites through hydrogen-bonded networks.
Hemibond: A non-classical two-centre three-electron bond in which an unpaired electron is delocalised over two atoms.
Non-adiabatic dynamics: Coupled motion of electrons and nuclei in which the electronic state can change during nuclear motion, violating the Born–Oppenheimer approximation.
References
- Isolation and Infrared Spectroscopic Characterization of Hemibonded Water Dimer Cation in Superfluid Helium Nanodroplets. The Journal of Physical Chemistry Letters (2023).
- Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory. Physical Review Research (2020).
- Reaction Pathways of Water Dimer Following Single Ionization. The Journal of Physical Chemistry A (2024).
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