Variational transition-state theory

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Variational transition-state theory{{cite journal | title=Variational Transition State Theory | journal=Annu. Rev. Phys. Chem.| year=1984 | first=D. | last=Truhlar |author2=Garrett, B. | volume=35 | pages=159–189| doi=10.1146/annurev.pc.35.100184.001111|bibcode = 1984ARPC...35..159T | url=https://digital.library.unt.edu/ark:/67531/metadc1209228/}} 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.