Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters |
| |
Authors: | Sobolewski Andrzej L Domcke Wolfgang |
| |
Institution: | Institute of Physics, Polish Academy of Sciences, PL-02668 Warsaw, Poland. |
| |
Abstract: | A survey of recent ab initio calculations on excited electronic states of water clusters and various chromophore-water clusters is given. Electron and proton transfer processes in these systems have been characterized by the determination of electronic wave functions, minimum-energy reaction paths and potential-energy profiles. It is pointed out that the transfer of a neutral hydrogen atom (leading to biradicals) rather than the transfer of a proton (leading to ion pairs) is the generic excited-state reaction mechanism in these systems. The hydrated hydronium radical, (H3O)(aq), plays a central role in this scenario. The electronic and vibrational spectra of H3O(H2O)(n) clusters and the decay mechanism of these metastable species have been investigated in some detail. The results suggest that (H3O)(aq) could be the carrier of the characteristic spectroscopic properties of the hydrated electron in liquid water. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|