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Dear All,

I am trying to calculate the Free Energies of absorbed species by using formula ΔGa=Ea+ΔZPE − TΔS, In this formula how to calculate change in difference in entropy???? which calculations i have to do to get ΔZPE and TΔS.
please help me in this case.

Thank you very much.

anji

Hi Anji,

you'll have to do a frequency analysis. Then you can calculate the zero point vibrational energy as well as the partition sums (hence H and S) for your system from the frequencies.

Cheers,

alex