Hydrogen-bond Network of Water and Irradiation Effects

Abstract

Results obtained in nonempirical simulations of neutral and positively charged (H2O)n water clusters with n up to 20 in the ground and excited electronic states carried out with the use of the second order Moller–Plesset perturbation theory and configuration interaction method with single and double excitations form the basis for the analysis of diverse processes promoted by the irradiation of water specimens with near and mid-range ultraviolet light with an emphasis on production of radical particles. Ionization of local H‑bonded domains results in the formation of hydronium cations and hydroxyl radicals. Concurrently, the electronic excitation and the ionization followed by the recombination of cations with hydrated electrons are shown to cause the appearance of hydrogen atoms and OH radicals.