Determining rate parameters using quantum chemical calculations and transition state theory

2 Determining rate parameters using quantum chemical calculations and transition state theory 

Bimolecular reactions with an energetic barrier are probably the easiest of the four classes of reaction to treat computationally, because conventional transition state theory (TST) can be applied to them. We do not provide any derivation of TST here, but simply present the final result, which is 

As an example of this type of reaction, we consider reaction (25) from Table 4  

Species Total energy (hartrees) Relative energy (kJ/mol)  

Vibrational frequencies and moments of inertia from quantum chemical calculations 

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