Theoretical Studies of Water Clusters Interacting with Excess Electrons, Protons, and Halide Ions

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Kenneth Jordan of the University of Pittsburgh is supported by the Theoretical and Computational Chemistry Program to carry out theoretical studies that address the interactions of water clusters with charged particles, in particular, excess electrons, halide ions, and protons. A flexible one-electron model-potential code for characterizing negatively charged water clusters will be developed and applied in mapping out the rearrangement pathways for small negatively charged water clusters. In addition, spectra will be calculated for negatively charged water cluster ions "solvated" by variable numbers of argon atoms, with the goal of providing information useful in identifying experimentally observed ion spectra. Motivated by recent experiments, theoretical studies will be undertaken to elucidate the rearrangement pathways accessible following photoexcitation of iodine anion-water clusters. In a third research thrust, the impact of a single proton on the melting behavior of water clusters will be examined and related to recent experiments that indicate that products from photoionization of water clusters depend on whether the charge clusters are solid-like or liquid-like. The outcomes of this research will provide new insights into the fundamentally important water cluster systems, as well as the behavior of charged particles in bulk water and interfaces. Water is ubiquitous and crucial for biological processes. Studies of clusters of water molecules can provide useful insights into biological and chemical phenomena in bulk water and at water interfaces with other media. Recent experimental and theoretical studies of water clusters, and clusters interacting with other molecules, ions, and excess electrons, have provided considerable insight into the structures and other properties of these novel species. This research will address theoretical aspects of new issues raised in the active area of water cluster research.