What about the Calculation of Absolute Reaction Rates

5 What about the Calculation of Absolute Reaction Rates  

The TST provides an extremely useful conceptual framework in which one may systematically discuss chemical reactions in almost all conditions. For a quantitative treatment in conventional TST one must determine the minima and the saddle point which are arranged on a RP. Both structure types belong to the stationary points of a PES and can effectively be localized by- modern optimization techniques, delving into quantum chemistry. The macroscopic entities of TST (A%, A,  

However, the first goal of the TST, namely the calculation of absolute reaction rates, could not be attained until now (cf.Ref.11b). There are two important reasons  

Finally, a theoretical treatment of reactions in solution is affected 

In the scientific literature one finds an intense and interesting scrutiny concerning the applicability of TST versions for solution reactions (compare also the concept of imbalanced transition states ) 

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