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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.
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