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Seminar: Wednesday, April 13, 2011 at 3:30pm

The Theoretical Modeling of Chemical Reactions
Dr. Millard Alexander
Department of Chemistry and Biochemistry and Institute for Physical Science and Technology

A long-standing goal of physical chemistry is the understanding of how chemical reactions occur and the prediction of cross sections and thermal rate constants. Within the Born-Oppenheimer approximation this requires, firstly, the ability to determine the potential energy of the few-atom system as a function of geometry, and, consequently, the ability to solve the equations of motion for the rearrangement of the nuclei.

The F+H2→FH+H reaction is one of the most-studied elementary chemical reactions, because increasingly more-sophisticated experimental and theoretical techniques have been brought to bear on this system. Because the F atom has an unfilled 2p shell, more than one electronic state will contribute to this reaction.

We shall present a simple introduction to concepts which underly both the determination of the FHF potential energy function and then, subsequently, the quantum solution of the equations of motion for transfer of the H atom. We will then discuss our recent work on this, and related, hydrogen exchange reactions.

Location: Physics Bldg., Room 401