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Topic: Free energy : from vibrational frequency?  (Read 1751 times)

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Offline TheOrganic

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Free energy : from vibrational frequency?
« on: May 20, 2014, 05:03:57 PM »
In computational approaches, we apply frequency calculations to get gibbs free energy.
How does gibbs free energy correlate with vibrational frequency? Can anyone explain in very, simple (if possible intuitive) approach?

Thanks.

Offline Enthalpy

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Re: Free energy : from vibrational frequency?
« Reply #1 on: May 20, 2014, 06:04:06 PM »
Each vibration mode stores energy: kT when this vastly exceeds the energy quantum hF, less if not (usual case).
This energy is included in U and S, hence influences U+PV-TS.

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