Department of Physics


Department of Physics Apple - Gravity

Phone (701) 231-8974, fax (701) 231-7088


Seminar Abstract

October 15, 2003:

"Dynamics of Unimolecular
Chemical Reactions
"

Professor Michael Page
Department of Chemistry
North Dakota State University

Algorithm development and computer hardware advances share credit for the emergence over the last two decades of quantum chemistry as a powerful predictive tool in molecular science. Molecular electronic structure calculations within the Born-Oppenheimer adiabatic separation of electronic and nuclear motion lead to the molecular potential energy surface (PES). Straightforward investigation of topological features of the PES routinely leads to insight into the thermodynamics and kinetics of chemical reactions. Chemical dynamics, on the other hand, is more difficult. I will describe our efforts over the last few years to extract detailed dynamical information for chemical reactions from the potential energy surface.