Alex Granovsky
gran@classic.chem.msu.su
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
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>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,