SPC/ε water model

From SklogWiki
Jump to: navigation, search
Water icon.png This article is a 'stub' about water and/or ice. It has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add material to this article, remove the {{Stub-water}} template from this page.

The SPC/ε model [1] is a modified version of the simple point-charge model SPC for water.


Thee site water model.png
parameter value
\sigma  3.1785 {\mathrm {\AA}}
\epsilon 84.9  kB
r_\mathrm{OH}  1 \mathrm{\AA}
\angle_\mathrm{HOH}  109.45^{\circ}
q_{\mathrm{O}} -0.99 e
q_{\mathrm{H}} |q_{\mathrm{O}}|/2 (charge neutrality)