[CP2K-user] General Question About Thermochemistry

Dev Rana dev.... at gmail.com
Thu Jun 25 22:58:19 UTC 2020


Hello,

I have a general question about thermochemistry data which is obtained post 
vibrational frequency analysis. Are there specific ways of calculating 
Gibbs free energy G(T) and equilibrium constant K(T) from the vibrational 
frequency data? The system I'm trying to investigate is aluminum carbide 
species formation at high temperatures. I.e. molten (liquid) aluminum and 
carbon. What might be the best way of doing this sort of calculations based 
on the data output from vibrational frequency analysis? Any software 
recommendations which can take electronic energy/vibrational/rot/trans 
energy and output the various H/S/G as a function of temperature?

Best Regards,
Dev
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200625/140899d3/attachment.htm>


More information about the CP2K-user mailing list