Mixing enthalpies and Entropies
- From: "Douglas E. Stack" <destack "-at-"
- Subject: Mixing enthalpies and Entropies
- Date: Tue, 3 Feb 1998 12:37:42 -0600
I would appreciate input for the following thoughts. I have molecules who's
size prohibits geometry Opt and freq. calculations at the HF/6-31G level. I've
been getting geometries with PM3 semi-empirical, then submitting the geometry
to a single-point HF6-31G calculation for energy data (enthaphy only, can't do
freq. calc. on the PM3 geometry). For some of these reactions (addition
reactions A+B-->C) entropy changes could be important so I'd like calculate
deltG of the reaction not just deltaH.
My question is, can I use energy data from the HF6-31G calculation for my
enthaphy terms (deltaH), and mix them with my entropy data obtain from PM3
semi-empirical frequency calculations. Will the small contributions from
entropy matter? And because there smaller than enthalpy, is there more room for
error in the entropy terms?
Douglas E. Stack
Department of Chemistry
University of Nebraska at Omaha
Omaha, NE 68182-0109
(402) 544-3888 (fax)
destack "-at-" unomaha.edu