Characterization of Excess Electrons in Water Cluster Anions via Quantum Simulations

Turi, László and Sheu, Wen-Shyan and Rossky, Peter (2005) Characterization of Excess Electrons in Water Cluster Anions via Quantum Simulations. Science, 309 (5736). pp. 914-917. ISSN 0036-8075 (print) 1095-9203 (online)

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Abstract

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 H2On- , as an interior, bulk-like, or surface electronic state. To address the uncertainty, the properties of H2On- 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 n that is seen in experimental photoelectron and optical absorption spectra. More importantly, surface states and interior states each manifest a unique 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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