Subject: accuracy of solvation models

From: "Pang Siu Kwong Patrick" <pangsiukwong!at!hkbn.net>
Date: Mon, 14 Jun 2004 23:12:02 +0800

Dear all,

Have you any ROUGH idea about the accuracy of Gibbs free energy calculated by the following solvation models (i.e. compared with experimental values)? 
1. Born model (assumed an ion as a sphere)
2. Kirkwood/Onsager reaction field model (assumed a molecule as a sphere; not self-consistent reaction field; A.R. Leach, Molecular Modelling Principles and Applications, 2nd editon, Ch11, p.594-595)
3. Onsager self-consistent reaction field model (assumed a molecule as a sphere)
4. Pierotti energy of creation of cavity (assumed a molecule as a sphere; Chem. Rev. 76:717-726)
5. dispersive-repulsive interaction using LJ potential from Pierotti (assumed a molecule as a sphere; Chem. Rev. 76:717-726)

I know the Gibbs free energy of solvation ought to equal to G(Born) + G(Kirkwood/Onsage) + G(cavity) + G(dis-rep).  Do you know any paper test the accuracy of this whole model when the molecule is assumed to be a sphere?

If you know any idea of one of them, I also welcome. 

Thank you for your help and attention.

Best regards,

Patrick