Chem6440 PES - Chemistry 6440 / 7440 Potential Energy...

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Unformatted text preview: Chemistry 6440 / 7440 Potential Energy Surfaces Model Potential Energy Surface Potential Energy Surfaces Many aspects of chemistry can be reduced to questions about potential energy surfaces (PES) A PES displays the energy of a molecule as a function of its geometry Energy is plotted on the vertical axis, geometric coordinates (e.g bond lengths, valence angles, etc.) are plotted on the horizontal axes A PES can be thought of it as a hilly landscape, with valleys, mountain passes and peaks Real PES have many dimensions, but key feature can be represented by a 3 dimensional PES Equilibrium molecular structures correspond to the positions of the minima in the valleys on a PES Energetics of reactions can be calculated from the energies or altitudes of the minima for reactants and products A reaction path connects reactants and products through a mountain pass A transition structure is the highest point on the lowest energy path Reaction rates can be obtained from the height and profile of the potential energy surface around the transition structure...
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Chem6440 PES - Chemistry 6440 / 7440 Potential Energy...

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