A year after the Eyring and Polanyi construction, Hans Pelzer and Eugene Wigner made an important contribution by following the progress of a reaction on a potential energy surface.
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Instead of searching for global energy minimum, it might be desirable to optimize to a transition state, that is, a saddle point on the potential energy surface.
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In the diabatic representation, the potential energy surfaces are smoother, so that low order Taylor series expansions of the surface capture much of the complexity of the original system.
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Figure 5 : Potential Energy Surface and Corresponding 2-D Reaction Coordinate Diagram derived from the plane passing through the minimum energy pathway between A and C and passing through B
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"' Non-adiabatic dynamics "'consists of taking the interaction between several coupled potential energy surface ( corresponding to different electronic quantum states of the molecule ).
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Degenerate points between potential energy surfaces lie in what is called the intersection or seam space with a dimensionality of 3N-8 ( where N is the number of atoms ).
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Thus a more correct statement is that as a ground state molecule explores the potential energy surface, it is more likely to achieve the activation barrier to undergo a conrotatory mechanism.
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Further, for molecules larger than triatomic ones, it is quite common to introduce the harmonic approximation, which approximates the potential energy surface as a quadratic function of the atomic displacements.
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The interaction among atoms in a molecule is described by a potential energy surface ( PES ), which is a function of 3 " N " " 6 coordinates.
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A point may be local minimum when it is lower in energy compared to its surrounding only or a global minimum which is the lowest energy point on the entire potential energy surface.
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