Spectroscopic and Computational Investigations of Fundamental Characteristics in Non-covalent Interactions

Texas A&M Research Foundation, College Station TX

Investigators

Abstract

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 accurate generalized models for non-covalent interactions based on a combination of experimental investigation and quantum chemical calculations. Recent technological advances in the infrared and submillimeter/terahertz spectral regions provide unique opportunities for comprehensive experimental investigations of selected prototypical non-covalent interactions. Investigations will focus on studies of ground state isotopic isomerization which is an anomalous deuterium isotope effect, development of an ultra-sensitive cavity-enhanced detection method for investigation of negative ion clusters using high resolution terahertz spectroscopy, and modeling of coupling of intra- and intermolecular modes through morphing approaches. The experimental studies will permit characterization of the selected systems with great precision and provide benchmark data for generating highly accurate vibrationally complete semi-empirical morphed potentials. The principle advantage of such methods is that they generate comprehensive microscopic semi-empirical models for prototypical, non-bonded interactions that can reveal fundamental new properties associated with non-covalent interactions as well as predicting properties 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 the solutions of 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 including opportunities for career advancement through international collaborations.