Computer Simulation of Chemical Dynamics

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The main theme of this project, in the Theoretical and Computational Chemistry program, is the study of how energy is distributed within molecules and the influence of that distribution on chemical reactivity. This research is fundamental in nature, but its significance lies in its potential to increase our ability to control the course of chemical reactions to achieve specific products. The study encompasses three topics. In the first, compound state resonances will be studied to determine whether energy can be localized in particular molecular motions and if so, how unimolecular rate constants are affected; calculations will be performed on energy flow following excitation into a local mode. The second part involves calculations on complex polyatomic systems for which analytic potential energy surfaces must be derived; reaction dynamics will be followed on these surfaces. Finally, different theoretical methods will be studied and assessed for their accuracy in describing compound state resonance positions and widths; particularly important will be an assessment of the accuracy of transition-state theory for ion-molecule reactions.