This grant in the Theoretical and Computational Chemistry program will provide new structural and energy information about atomic and molecular negatively-charged ions which form clusters with a small number of solvent molecules. Accompanying these studies will be research efforts aimed at developing new theoretical tools specifically for applications to these molecular clusters. While the research is basic and theoretical, it has significance for improved understanding of a number of experiments and experimental techniques, such as the newly-emerging field of gas-phase electrochemistry. Moreover, since the molecules to be studied include examples of some of the most basic functional groups in chemistry, these studies will have broad impact on our general knowledge of how chemicals behave. Specifically, oxidation energies of the clusters, low-energy excited electronic states, and chemical reactions within the clusters will be extensively studied. The anion species range from the commonly encountered (e.g., Cl-, OH-, O2H-, CN-) to quite novel systems (e.g., SiC-, C2-, Cu3-, Mg4-, Zn2-, and Ni4-) which are of great current interest to experimental researchers. Theoretical development will include new computational techniques optimized for supercomputers.
