作者: Ondrej Marsalek , Tomaso Frigato , Joost VandeVondele , Stephen E. Bradforth , Burkhard Schmidt
DOI: 10.1021/JP908986Z
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摘要: Solvated electrons are ubiquitous intermediates in radiation-induced processes, with their lifetime being determined by quenching such as the direct reaction protons under acidic conditions. Ab initio molecular dynamics simulations allow us to unravel resolution ultrafast mechanism which electron and proton react water. The path a successful involves distortion contraction of hydrated rapid motion along chain hydrogen bonds, terminating on water molecule most protruding into cloud. This fundamental is thus decidedly shown be proton-transfer rather than electron-transfer character. Due desolvation penalty connected breaking hydration shells these charged particles, is, however, not diffusion-limited, agreement interpretation kinetics measurements.