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      Highest electron affinity as a predictor of cluster anion structures

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      Nature Materials
      Springer Nature

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          Finite-difference-pseudopotential method: Electronic structure calculations without a basis

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            Autoionization in liquid water.

            The dissociation of a water molecule in liquid water is the fundamental event in acid-base chemistry, determining the pH of water. Because of the short time scales and microscopic length scales involved, the dynamics of this autoionization have not been directly probed by experiment. Here, the autoionization mechanism is revealed by sampling and analyzing ab initio molecular dynamics trajectories. We identify the rare fluctuations in solvation energies that destabilize an oxygen-hydrogen bond. Through the transfer of protons along a hydrogen bond "wire," the nascent ions separate by three or more neighbors. If the hydrogen bond wire connecting the two ions is subsequently broken, a metastable charge-separated state is visited. The ions may then diffuse to large separations. If, however, the hydrogen bond wire remains unbroken, the ions recombine rapidly. Because of their concomitant large electric fields, the transient ionic species produced in this case may provide an experimentally detectable signal of the dynamics we report.
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              Global Optimization of Clusters, Crystals, and Biomolecules

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                Author and article information

                Journal
                Nature Materials
                Nat Mater
                Springer Nature
                1476-1122
                September 2 2002
                September 2 2002
                : 1
                : 1
                : 49-53
                Article
                10.1038/nmat704
                73b31760-baa8-4350-94e2-abb2753315a5
                © 2002
                History

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