In this award, funded by the Experimental Physical Chemistry Program of the Chemistry Division, John Bevan and Robert Lucchese of Texas A&M University and their students will continue their research to develop models that are capable of accurately predicting the properties of non-covalent interactions between molecules. High-resolution submillimeter spectroscopy, in particular, will be used to observe and analyze low frequency transitions under isolated conditions with unparalleled resolution and accuracy. This information will be used to generate comprehensive microscopic models for prototypical, non-bonded interactions. The current investigations will emphasize the sequential addition of solvent molecules to binary ionic compounds, pre-nucleation species leading to secondary organic particulate formation, and studies of biological interactions. Computational studies will combine results from these and other experimental studies to generate accurate, semi-empirical, morphed potential energy surfaces. These potentials will provide the basis for predicting the properties of prototypical systems with unprecedented accuracy. Ultimately, these approaches should lead to more generalized applications, including the prediction of the intermolecular interactions in larger clusters and model systems less amenable to detailed spectroscopic studies. The results will provide benchmarks for understanding the structure and internal motions of larger species, including proteins and other biological molecules, as well as contributing to problems in atmospheric chemistry, biochemistry, geochemistry, and materials engineering. Students supported in this project will receive training in both state-of-the-art experimental and theoretical techniques.
