Free energy barrier
- From: "Yubo Fan" <yubofan [a]
mail.chem.tamu.edu>
- Subject: Free energy barrier
- Date: Mon, 02 May 2005 21:22:01 -0500
CCLers,
We are trying to calculate the free energy barriers for
some dissociative reactions. As a model, we scan the B-N
bondlength in H3B-NH3from the equilibrium distance to
three times of that, then the frequency analyses were
performed for each optimized points. Surprisingly, the
free energies oscilate when the distance is longer than
about twice of the equilibrium distance. So, we cannot
find the free energy barrier by this way.
Is there any other way to calculate activation free energy
for dissociative processes? Or some program available for
this goal?
Thanks in advance,
Yubo Fan
Chemistry Department at TAMU