Variational transition-state theory

Variational transition-state theory[1] is a refinement of transition-state theory. When using transition-state theory to estimate a chemical reaction rate, the dividing surface is taken to be a surface that intersects a first-order saddle point and is also perpendicular to the reaction coordinate in all other dimensions. When using variational transition-state theory, the position of the dividing surface between reactant and product regions is variationally optimized to minimize the reaction rate. This minimizes the effects of recrossing, and gives a much more accurate result.

References

  1. ↑ Truhlar, D.; Garrett, B. (1984). "Variational Transition State Theory". Annu. Rev. Phys. Chem. 35: 159–189. Bibcode:1984ARPC...35..159T. doi:10.1146/annurev.pc.35.100184.001111.
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