Difference between revisions of "SPC model of water"

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| parameter || value
 
| parameter || value
 
|-   
 
|-   
| <math>\sigma</math> || 3.166<math>\AA</math>
+
| <math>\sigma</math> || 3.166<math> {\mathrm {\AA}}</math>
 
|-
 
|-
| <math>\epsilon</math> || 0.650kJ mol<math>^{-1}</math>
+
| <math>\epsilon</math> || 0.650 kJ mol<math>^{-1}</math>
 
|-
 
|-
| <math>\mathcal{l}</math> || 1.000<math>\AA</math>
+
| <math>\mathcal{l}</math> || 1.000<math>{\mathrm {\AA}}</math>
 
|-
 
|-
| <math>\theta</math> || 109.47<math>^\circ</math>
+
| <math>\theta</math> || 109.47<math>^{\circ}</math>
 
|-
 
|-
 
| <math>q_\mathrm{O}</math> || -0.82 <math>e</math>
 
| <math>q_\mathrm{O}</math> || -0.82 <math>e</math>

Revision as of 11:29, 13 February 2008

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 simple point charge empirical model (SPC) of water. The molecule is modeled as a rigid triangle, with parameters

parameter value
\sigma 3.166 {\mathrm {\AA}}
\epsilon 0.650 kJ mol^{-1}
\mathcal{l} 1.000{\mathrm {\AA}}
\theta 109.47^{\circ}
q_\mathrm{O} -0.82 e


References

  1. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht, p. 331 (1981).