Characterization of Excess Electrons in Water-Cluster Anions by Quantum Simulations

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Science  05 Aug 2005:
Vol. 309, Issue 5736, pp. 914-917
DOI: 10.1126/science.1115808

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Water-cluster anions can serve as a bridge to understand the transition from gaseous species to the bulk hydrated electron. However, debate continues regarding how the excess electron is bound in Math, as an interior, bulklike, or surface electronic state. To address the uncertainty, the properties of Math clusters with 20 to 200 water molecules have been evaluated by mixed quantum-classical simulations. The theory reproduces every observed energetic, spectral, and structural trend with cluster size that is seen in experimental photoelectron and optical absorption spectra. More important, surface states and interior states each manifest a characteristic signature in the simulation data. The results strongly support assignment of surface-bound electronic states to the water-cluster anions in published experimental studies thus far.

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