Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


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

Alex Granovsky
gran@classic.chem.msu.su

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,

[ Previous ] [ Next ] [ Index ]           Thu May 1 '14 9:07pm
[ Reply ] [ Edit ] [ Delete ]           This message read 664 times