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

摘要: Based on the results of quantum chemical modeling neutral and charged water clusters, mechanisms ionization dissociation explaining regularities discovered in experiments are proposed. There two possible ways ice ionization, namely, (i) directly from ground electronic state system provided that high-frequency stretching vibrations molecules, which determine formation H3O+ OH− ionic fragments, sufficiently excited, (ii) via intermediate transfer to excited where hydronium radicals may appear at a certain excess energy. The atomic hydrogen also take place processes kinds, electronically clusters recombination an electron, appeared upon with cation leads spontaneous detachment atom. proceed either successively or simultaneously time period compared characteristic even resolution experiment, result incorrect estimation yields hydrated electrons atoms terms standard procedures.