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 Møller–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.

中文翻译：

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水的氢键网络和辐射效应

摘要-

在具有n的中性和带正电（H ₂ O）_n水团的非经验模拟中获得的结果使用二阶Møller-Plesset微扰理论和具有单激励和双激励的构型相互作用方法进行的多达20种的基态和激发电子态构成了分析水样辐照促进的各种过程的基础近距离和中距离紫外光，着重于产生自由基颗粒。局部氢键域的电离导致水合氢阳离子和羟基自由基的形成。同时，显示出电子激发和电离，再加上阳离子与水合电子的重组，导致出现氢原子和OH自由基。