This project in the Theoretical and Computational Chemistry Program is concerned with studies of the properties of molecular clusters. Problems to be addressed include clustering around charged centers, at surfaces, in hydrogen bonded complexes, and in matrix isolation. The goal is to provide a unified theoretical framework for description of a wide variety of clustering phenomena. The potential surfaces, forces, and torques that will be used for static and dynamic treatments will be based on high-level electrical interaction analyses, firmly rooted in high-quality electronic structure determinations of the properties of cluster constituents. Methodological developments will involve the quantum chemical treatment of small molecules and the analysis of the interaction potentials in clusters. A key aspect of this work is that it will test the uniform application of interactions ranging from the detailed spectroscopic parameters of hydrogen bonded dimers to the collective level of a hundred or more interacting species.
