Evi Goldfield of Wayne State University is supported by the Theoretical and Computational Chemistry Program to develop parallel quantum dynamics algorithms and apply them to problems of current experimental interest. Techniques to be implemented include a Coriolis coupled model of angular momentum in bimolecular and unimolecular processes, a full-dimensional four-atom quantum dynamics code, and a reduced dimensionality approach for larger systems. Applications include rigorous chemical reaction dynamics for hydroxyl plus carbon monoxide, and cyanogen iodide photodissociation. Also, the reduced dimensionality approach will be applied to the stereochemical dynamics of organic isomerization reactions.
The long-range goal of this research is to make quantum dynamics a generally applicable tool in chemistry in much the same way that electronic structure theory is today. When this goal is achieved, chemists will be able to compute reliable estimates of important quantities ranging from reaction rates to detailed state-to-state differential cross sections. This research will use the enormous computing power inherent in scalable parallel programming to apply quantum dynamics to larger, heavier, and more complex systems than done previously.
