Subject: Calc'n of delta G of solvation

From: "Hr. Dr. S. Shapiro" <[email-masked]>
Date: Mon, 07 Oct 1996 15:26:09 +0100

Dear Colleagues;

        Re 

        FIELD, M. J. & HILLIER, I. H., Non-dissociative proton transfer in 2-
pyridone-2-hydroxypyridine.  An ab initio molecular orbital study.  JCS Perkin
II, 617-22 ('87)

a formula for the delta G of solvation by bulk water is given involving the
polarisability ("alpha"), dipole moment ("mu"), and spherical cavity of radius
_a_ ("a").

        I would very much appreciate hearing from anyone who has had
experience using this or related equations for the calculation of delta G of
solvation
in which the values of alpha, mu, and a were calculated using MOPAC or a similar
semi-empirical quantum mechanical scheme.

        Thanks in advance to all responders.

Sincerely,

S. Shapiro
[email-masked]