Theoretical Chemical Dynamics Studies of Elementary Combustion Reactions

This project involves modeling the dynamics of chemical reactions of large polyatomic molecules and radicals important in combustion research, using a combination of dynamical trajectories, statistical theory, semiclassical theory, and global potential energy surfaces. These computationally challenging studies will test the accuracy of statistical theories for predicting reaction rates, which essentially neglect dynamical effects. This research will represent a significant step forward in the extension of theoretical chemical dynamics to the treatment of complex chemical reactions of large polyatomic molecules.

Institutions Involved

• Oklahoma State University --> University of Missouri

Principal Investigator

Publications

Reports