[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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