کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5389898 | 1505154 | 2006 | 6 صفحه PDF | دانلود رایگان |
Counterpoise corrected geometries, absolute energies, and vertical detachment energies of the ClOâ · (H2O)nn = 1-4 clusters were determined for the first time using high-level ab initio [up to CCSD(T)] and density functional theory calculations. For the n > 1 clusters, a number of low-energy, isomeric structures are obtained. The global minima structures are characterized by water hydrogen bonds to the oxygen of ClOâ, with the Cl protruding from the cluster surface. By contrast, the neutral ClO · (H2O)nn = 1-4 cluster structures are controlled by water-water interactions, with ClO being only weakly bound. Implications for the atmospheric chemistry and photodetachment spectroscopy of these species are briefly discussed.
Anionic ClOâ · (H2O)nn = 1-4 clusters display dramatically different solvation motives to the neutral analogues. The anionic clusters are characterized by water hydrogen bonds to the oxygen of ClOâ, while the neutral cluster structures are controlled by water-water interactions with ClO being only weakly bound. Substantial ionization induced geometry changes are therefore predicted.
Journal: Chemical Physics Letters - Volume 429, Issues 1â3, 29 September 2006, Pages 32-37