This talk will describe research in our group that has been influenced significantly over the years by the methods developed by Don Kouri. The coupled states and infinite-order-sudden method which Don Kouri introduced proved very powerful in allowing calculations of vibrational energy transfer in polyatomics to be carried out. This was done by choosing the key coordinates to treat in accurate quantum dynamics (the vibrations) while averaging over the rotations through fixed angle computations. More recently, a powerful reduced dimensionality approach for reactive scattering of polyatomic molecules has been developed that exploits modern quantum chemistry methods. In this technique, the bonds being formed and broken in the reaction are treated explicitly with quantum dynamics while the other degrees of freedom are approximated. The talk will also describe how the accuracy of a form of Semiclassical Transition State Theory has been tested against the more accurate quantum dynamics calculations on the chemical reaction rates of organic molecules. Application of this approach to the decomposition of chemical nerve agents will be described - a key question for global security.

From energy transfer in small molecules to reactions of polyatomics: All in the tradition of Don Kouri

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.