I have a reaction(bi-molecular) for which I have formed reaction complex, transition state and product. Now I want to calculate the rate constant for the reaction as well as the quantity of the product forms (I know the Initial amount of the reactants). I have performed all the calculations using Gaussian 09 program.
Dear Keshav,
For pure bimolecular reactions, transition state theory (TST) would probably be a better approach. RRKM theory only applies to unimolecular reactions. If the reaction mechanism involves a bimolecular collision activation step followed by a unimolecular rate-determining step, RRKM theory can apply. But it doesn't seem to apply to the case described here.
Hope this helps.
You should also calculate rate constant using Variation Transition State Theory(VTST) because this theory gives better results than TST. For rate determination, different kinetic software are available. One of the important software is polyrate.We can know more about it from google serach
Thank you, Dr. Nand Kishor Gour sir. your answer was very helpful
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