On Mar 7, 2006, at 9:13
PM, Gonzalo Jimenez Oses gonzalo.jimenez*dq.unirioja.es wrote:
Sent to CCL by: "Gonzalo Jimenez Oses"
I wonder if
there is any short way to stablish a coherent relationship between the free
solvation energy (or, at least, the electrostatic part) obtained through a PCM
method (IEF-PCM, C-PCM, D-PCM) and the dipole (or any other multipole) moment of
I have read that solvation models based on a multipole
moment expansion (MPE) of the solute charge distribution, like the Onsagers
original model, solvation is described explicitly in terms of a dipole
However, solvation models based in an apparent surface
charge (ASC) like PCM seem not to take the multipole moments into consideration
in a explicit way.
Could anyone shed some light into this question, please?
Thank you very much in
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