Ok, so I have how to know if the reaction is endothermic or not just by
calculating the four isolated systems (the two reactants and the two products).
But in order to know if the reaction is spontaneous for T>0, I have to compute
also the change in the entropy. It is not that easy, I guess...
Roberto
________________________________
From: N H <neyh...@gmail.com>
To: SIESTA-L@listserv.uam.es
Sent: Friday, January 16, 2009 10:11:41 PM
Subject: Re: [SIESTA-L] Hess's law
If you have correwctly calculated all intial and finals states the answer is
yes!
On Fri, Jan 16, 2009 at 10:02 PM, Roberto Veiga <roberto.ve...@ymail.com> wrote:
Hello,
if I have a substitution reaction as follows:
AB+CD-->AC+BD
and I calculate the four systems isolated with Siesta, can I calculate the
enthalpy of such a reaction as stated by the Hess's law? Or there is any
subtlety?
Thanks in advance,
Roberto
