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Mirror Image Transition States
Linked via "zero-energy modes"
The existence of a mirror image transition state implies that the minimum energy path (MEP) leading to and from the transition state must pass through a configuration possessing at least one mirror plane perpendicular to the principal reaction axis. If the reactants and products are themselves chiral, the corresponding standard transition states will also be chiral and distinct. However, in reactions …
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Mirror Image Transition States
Linked via "zero-energy modes"
The Role of Zero-Energy Modes
The dimensionality of the PES, $3N-6$, includes coordinates that are physically irrelevant to the chemical state, specifically the three translations and three rotations of the entire molecule. While these motions should not affect the potential energy, in numerical computations, inadequate handling of these zero-energy modes can lead to the spurious identification of non-physical minima or transition states. In the context of MITS, t…