Accurate polyatomic quantum dynamics studies of combustion reactions. Final progress report, July 1, 1994--June 30, 1998

This program is designed to develop accurate yet practical computational methods, primarily based on time-dependent quantum mechanics, for studying the dynamics of polyatomic reactions beyond the atom-diatom systems. Efficient computational methodologies are developed and the applications of these methods to practical chemical reactions relevant to combustion processes are carried out. The program emphasizes the practical aspects of accurate quantum dynamics calculations in order to understand, explain and predict the dynamical properties of important combustion reactions. The aim of this research is to help provide not only qualitative dynamics information but also quantitative prediction of reaction dynamics of combustion reactions at the microscopic level. Through accurate theoretical calculations, the authors wish to be able to quantitatively predict reaction cross sections and rate constants of relatively small gas-phase reactions from first principles that are of direct interest to combustion. The long-term goal of this research is to develop practical computational methods that are capable of quantitatively predicting dynamics of more complex polyatomic gas-phase reactions that are of interest to combustion