NDLI: Conditions and mechanism of the ionization and dissociation of water. Predictions based on nonempirical calculations

Content Provider	Springer Nature Link
Author	vakovskaya, Yu. V.
Copyright Year	2007
Abstract	Based on the results of quantum chemical modeling of neutral and charged water clusters, mechanisms of the ionization and dissociation of water explaining the regularities discovered in experiments are proposed. There are two possible ways of the water and ice ionization, namely, (i) directly from the ground electronic state of the neutral system provided that the high-frequency stretching vibrations of molecules, which determine the formation of H$_{3}$O$^{+}$ and OH$^{−}$ ionic fragments, are sufficiently excited, and (ii) via the intermediate transfer to the excited electronic state where hydronium radicals may appear at a certain excess energy. The formation of atomic hydrogen may also take place in the processes of two kinds, namely, (i) the dissociation of the electronically excited water clusters and (ii) the recombination of an electron, appeared upon ionization, with a hydronium cation that leads to the spontaneous detachment of a hydrogen atom. The processes may proceed either successively or simultaneously in a time period compared to the characteristic or even resolution time of the experiment, which may result in incorrect estimation of the quantum yields of hydrated electrons and hydrogen atoms in terms of standard procedures.
Ending Page	223
Page Count	9
Starting Page	215
File Format	PDF
ISSN	00331732
e-ISSN	1608327X
Journal	Protection of Metals
Issue Number	3
Volume Number	43
Language	English
Publisher	Nauka/Interperiodica
Publisher Date	2007-01-01
Publisher Place	Moscow
Access Restriction	Subscribed
Subject Keyword	Materials Science Tribology, Corrosion and Coatings Characterization and Evaluation of Materials Metallic Materials Inorganic Chemistry Industrial Chemistry/Chemical Engineering
Content Type	Text
Resource Type	Article

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