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Ab initio studies of ionization potentials of hydrated hydroxide and hydronium (1306.0855v1)
Published 4 Jun 2013 in physics.chem-ph, cond-mat.mtrl-sci, and cond-mat.soft
Abstract: The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well reproduced and found to be closely related to the molecular excitations. In the stable configurations, the ionization potential is mainly perturbed by water molecules within the first solvation shell. On the other hand, electron excitation is delocalized on both proton receiving and donating complex during proton transfer, which shifts the excitation energies and broadens the spectra for both hydrated ions.