Firefly and PC GAMESS-related discussion club


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



Re^2: Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations

Siddheshwar Chopra
sidhusai@gmail.com


Dear Pavlo and Alex,
Yes I am reading the theories now. Thanks for the guidance. However I would be really encouraged if you could just say YES or NO for the question! :)


Kind Regards,

On Thu May 1 '14 9:07pm, Alex Granovsky wrote
---------------------------------------------
>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 ]           Fri May 2 '14 12:44pm
[ Reply ] [ Edit ] [ Delete ]           This message read 459 times