Ab initioStudies of Ionization Potentials of Hydrated Hydroxide and Hydronium
نویسندگان
چکیده
منابع مشابه
Ab initio studies of ionization potentials of hydrated hydroxide and hydronium.
The ionization potential distributions of hydrated hydroxide and hydronium are computed with the many-body approach for electron excitations with configurations generated by 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 solvent...
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15 صفحه اولOn the recombination of hydronium and hydroxide ions in water.
The recombination of hydronium and hydroxide ions following water ionization is one of the most fundamental processes determining the pH of water. The neutralization step once the solvated ions are in close proximity is phenomenologically understood to be fast, but the molecular mechanism has not been directly probed by experiments. We elucidate the mechanism of recombination in liquid water wi...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2013
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.111.087801