Our primary research area is in the field of applying the laws of Quantum Mechanics to computing ro-vibrational energy states of small polyatomic molecules in the vapor phase. Such quantum states are accessible through a variety of experimental laser spectroscopy techniques. We use novel approaches to these calculations including implementing sophisticated basis set strategies and new numerical algorithms. Applications of these methods are being made to hydrogen cyanide (HCN), acetylene (HCCH), water (H₂O), and ammonia (NH₃). From these kind of calculations one obtains energies, wave functions, theoretical spectra, and other observables.

In addition, we are currently developing computer codes to study intramolecular vibrational redistribution (IVR) of energy in these molecules. This research is motivated by such questions as: "When energy is deposited in a molecule (for example, in one bond), how does the energy flow throughout the molecule as a function of time?" and "How does this energy affect the reactivity of the molecule?"

The ultimate goal of these kind of computational studies is either the explanation of some experimental studies or, ideally, the prediction of experimental results. All of this work is computationally intensive. Therefore, we use the Cray Y-MP8E/8128 and the Cray J916 supercomputers which are part of the Mississippi Center for Supercomputing Research (MCSR) for our calculations.