[Wien] Thermal corrections

Patryk Zaleski-Ejgierd pze at me.com
Mon Jan 12 17:34:14 CET 2009


Dear Wien2k users,

my name is Patryk, I am currenty working on the 
[A + B -> AB]  type of reaction. 

I do know, at least in theory, how to calculate 
the Total Energy Difference [\Delta E] at 0K. 

Now, what I do not know is, how to scale this 
[\Delta E] up to the room temperature to get the
standard [\Delta H] or [\Delta G]. 

To put it simple, I want [\Delta H] or [\Delta G] for 
the given reaction in the finite temperature, in this
case say 20oC.

It is doable? I can imagine that in order to do it,
I'd have to calculate the vibrational spectra etc and 
perform a kind of thermal analysis [as in the
case of molecular (gas phase) calculation]. It
there a simple {or not} prescription for it ?

Thank you. Patryk Z-E
patryk at z-e.pl
www.z-e.pl
 


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