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Re: Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations

Alex Granovsky

Dear Siddheshwar,

read chapters on Transition State Theory and on RRKM theory in your favorite chemical kinetics textbooks.

Kind regards,
Alex Granovsky

On Thu May 1 '14 3:15pm, Siddheshwar Chopra wrote
>Dear Sir,
>I wish to know that CAN we study bond breaking of molecules using the DFT THERMOCHEMISTRY calculations for different Temperatures? I want to check the temperatures where bond breaking occurs. I don't want to run separate classical calculations to infer this. Please help.

>Kind Regards,

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