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• W2020545384 startingPage "8453" @default.
• W2020545384 abstract "With synchrotron radiation, we have studied the photoionization and dissociation of 1,4-dioxane/ammonia clusters in a supersonic expansion. The observed major product ions are the 1,4-dioxane cation M+ and protonated cluster ions M(NH3)nH+ (where M=1,4-dioxane), and the intensities of the unprotonated cluster ions M(NH3)n+ are much lower. Fully optimized geometries and energies of the neutral cluster M(NH3)2 and related cluster ions have been obtained using the ab initio molecular orbital method and density functional theory. The potential energy surface of the excited state of M(NH3)2+ was also calculated. With these results, the mechanisms of different photoionization–dissociation channels have been suggested. The most probable channel is electron ejection from the highest occupied molecular orbital, followed by the dissociation into M+ and (NH3)2. For another main channel, after removing an electron from the second highest occupied molecular orbital, the intracluster proton transfer process takes place to form the stable unprotonated cluster ion M(NH3)H+–NH2, which usually leads to the dissociated protonated cluster ion M(NH3)H+ and a radical NH2." @default.
• W2020545384 created "2016-06-24" @default.
• W2020545384 creator A5017803187 @default.
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• W2020545384 date "2004-04-20" @default.
• W2020545384 modified "2023-09-27" @default.
• W2020545384 title "Hydrogen bonds in 1,4-dioxane/ammonia binary clusters" @default.
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• W2020545384 doi "https://doi.org/10.1063/1.1689291" @default.
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