[molpro-user] Thermodynamics for a single atom

[Kirk Peterson]

Dear Attila,

well, for an atom all you have for the thermal correction to the internal energy are the contributions from translational and electronic degrees of freedom. The former is just 3RT/2 while for the electronic part you’ll need the spin-orbit energy levels of the Cl atom, which you wouldn’t get from a frequency calculation anyway.

best regards,

-Kirk

> On Apr 8, 2016, at 2:08 AM, Attila Bende <attlbende at gmail.com> wrote:
> 
> Dear Molpro Users.
> 
> I would like to calculate the thermodynamic functions for a single Cl atom.
> Of course, it has no sense to calculate vibrational frequencies, but there might be a thermal contribution to Enthalpy and Gibbs Free energy.
> Unfortunately, if I call the frequency module I got error.
> Of course I could calculate these contributions independently as a simple particle.
> 
> All the best
> Attila  
> 
> -- 
> Dr. Bende Attila (PhD)
> Senior Researcher I
> 
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