Morphing Complete Vibrational Potentials for Hydrogen Bonded and Related Interactions

Texas A&M Research Foundation, College Station TX

Investigators

Abstract

In this project funded by the Experimental Physical Chemistry Program of the Chemistry Division, Bevan and Lucchese will use high-resolution spectroscopic experimental techniques and theoretical methods to obtain accurate interaction potential energy functions for prototypical hydrogen-bonded systems and related interactions. Gas-phase neutral reactive radical dimers and molecular complexes will be investigated using high-resolution microwave, millimeter-wave, submillimeter-wave, and infrared spectroscopy. Spectra will be measured for dimers of the type X-HY (where X and Y are typically halogen atoms) as well as for HX clusters and hydrogen-bonded systems of biological interest, such as formamide:water. Potential energy surfaces will be computed using ab initio techniques and used to predict spectroscopic data. The potential energy functions will then be morphed until the predicted and experimental data agree. This project aims at obtaining a broader knowledge about fundamental properties related to chemical bonding. The accurately determined potentials for the prototypical systems being studied will provide benchmarks for modeling and predicting the behavior of larger and less tractable systems. The results will aid in understanding the structure and internal dynamics of larger species, including proteins and other biological molecules, as well as in resolving problems associated with other diverse fields such as atmospheric pollution and materials engineering. Students supported in this project will receive training in both state-of-the-art experimental and theoretical techniques and will be exposed to international collaborations that will enhance their preparation for careers in academia and industry.