Calculating entropy and ZPE before and after adsorption

[lexa]

Hi,

I want to calculate the Gibbs free energy of a reaction where a molecule adsorbs to the surface.

I am wondering whether your scripts allows the calculation of the entropy and zero point energies of the adrobate before and after adsorption?

Thanks,
Alexandra

[graeme]

The scripts can be used to calculate the vibrational modes, zero point energies, and vibrational entropies. For the gas phase species, however, you will need to include the translational entropy, based upon the temperature and pressure, yourself.

[lexa]

Can you please tell me which script is used to obtain the vibrational entropy term? have used dymzpbar.pl to obtain the ZPE and that works.

Thanks

[graeme]

Ah, I think we just calculate the ratio of vibrational partition functions. For the entropy, you can take the set of vibrational frequencies and calculate:

image.png (9.68 KiB) Viewed 72710 times

[zeesham_66]

What is omega_v in this equation?

Thanks