Computational Prediction of Kinetic Rate Constants

This STTR phase II proposal addresses AFOSR's task to: "Develop seamless, easy to use, efficient code to calculate electronic wave functions and potential energy surfaces of molecules and predict kinetic rate constants for reactions a priori." This is a long-unsolved problem, fundamental to chemistry, where quantum chemical methods must be extremely accurate to yield reliable rate constants. Yet unlike molecular structure and spectra, where computational chemistry has had an enormous impact; there is no similar, systematized and calibrated user friendly software available to reliably describe the kinetics aspect of chemistry. To address this problem, we bring together the small business, ACES QC, which has had notable successes in determining gas phase rate constants for several atom systems, using coupled-cluster and the ACES program system; with components of the University of Florida's Quantum Theory Project; and HyperCube, whose widely used HyperChem program offers the tools and ease of use to begin to systematize the computational chemistry kinetics problem to complement that for structure and spectra; and the guidance of the prominent atmospheric kinetics group at the University of Michigan.