Theoretical and computational investigations of weakly bonded systems

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The general goal of this research is to understand the relationship between weak bonds in molecules and their effect on chemical reactions.   Weak bonds in chemistry are important in a wide range of situations, including catalysis, cloud formation, lubrication, excimer lasers, and photochemical switches.  As an example, the development of excimer lasers required basic but specific research of weak bonds and their effect upon molecules.  This project continues such basic research.  I will focus on two particular classes of weakly bonded systems. In one class, I will investigate the types and strengths of bonds between organic molecules and catalyst surfaces, at the molecular level.  Included here will be my continued studies of petroleum refining reactions, as catalyzed by old aluminosilicate solids and the newer chloroaluminate liquids.  New time-dependent simulations will be developed and applied. In the second class, I will study the absorption spectra of gas-phase dimers, such as NO.NO, He.CO, and N2.O2.  New femtosecond experimental techniques can now measure the changes in absorption spectra as such dimers dissociate, but need theoretical calculations to assist in the analysis.  My expertise will help to understand the molecular changes as these dimers dissociate.