I am studying a chemical reaction in which I have two intermediates (IMs). Now the problem arises as I am unable to find out the transition states and the reaction path that will connect the two IMs. I am quite sure that there is more than one transition state (TS).
I have heard about the NEB as implemented in chemshell. But we can't have access of that due to the license agreement. I am working with Gaussian 09.
Can anybody help me with a solution, that how to find out the reaction path and the TSs in between those two IMs?
Thank you.
If you are working with Gaussian 09, using the QSt2 option for TS optimization might work. You can specify the two IMs as the "reactant" and "product" guess structures, and supply a TS guess structure that lies in between.
Thank both of you and sorry for late reply,
Ms. Bojidarka B. Ivanova,
I have tested the IRC for those TS structures which I have optimized. the IRC from the two TS of that two sides gave me that two IMs. Now, I'm searching the TS or TSs in between these two IMs.
For simplicity,
Reactants ---> Reaction complex--->TS1----> IM1 -----> Unknown part ---> IM2 ---> TS2 ---> Product complex ----> Products.
Now I'm looking a path between IM1 and IM2.
As per the suggestion of Mr. B. R. Ramachandran,
I have tried to optimize the TS using qst2, but it did not succeed. The structures of the two intermediates differ largely from each other. I'm expecting more than one intermediate.
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