The splitting of water, as a means of chemically storing solar energy, offers as many promises for renewable energy as it does questions for the field of chemistry.  In this presentation, the simplest model of the first oxidation step�the water radical cation�will be explored via ab initio quantum chemistry simulations.  Examined properties include (a) structural progressions leading to ion-radical separation, (b) unique anharmonic vibrational signatures of these progressions and explanation of experimental spectra, and (c) real-time post-ionization dynamics.  New methodology that properly treats this open-shell ion, including its quantum mechanical nuclear motion, will also be presented.  The resulting picture of this species suggests that it is an exquisite example of the coupling between electronic and nuclear rearrangements.

Signatures of nuclear and electronic motion in oxidized water clusters

247th National Meeting (2014)

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