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A Strategy to Determine the Transition State of an Electron Transfer Reaction.
OAKLAND UNIV ROCHESTER MICH DEPT OF CHEMISTRY
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The electron involved in an electron transfer reaction are represented as a wavepacket expanded in a limited basis set of appropriate functions. Saddle point optimization to determine the transition state involves moving the center of gravity of the wavepacket together with the atoms of the molecular framework.
APPROVED FOR PUBLIC RELEASE