Difference between revisions of "SPC model of water"

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{{Stub-water}}
 
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The '''simple point charge''' empirical [[models |model]] (SPC) of [[water]]. The molecule is modeled as
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The '''simple point charge''' empirical [[models |model]] (SPC) of [[water]]. The molecule is modelled as
a rigid triangle, with parameters
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a rigid triangle, having the following parameters
 
{| border="1"
 
{| border="1"
 
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| <math>\mathcal{l}</math> || 1.000<math>{\mathrm {\AA}}</math>
 
| <math>\mathcal{l}</math> || 1.000<math>{\mathrm {\AA}}</math>
 
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| <math>\theta</math> || 109.47<math>^{\circ}</math>
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| <math>\theta_{\mathrm {HOH}}</math> || <math>109.47^{\circ}</math>
 
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| <math>q_\mathrm{O}</math> || -0.82 <math>e</math>
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| <math>q_{\mathrm{O}}</math> || -0.82 <math>e</math>
 
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Revision as of 14:37, 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 modelled as a rigid triangle, having the following parameters

parameter value
\sigma 3.166 {\mathrm {\AA}}
\epsilon 0.650 kJ mol^{-1}
\mathcal{l} 1.000{\mathrm {\AA}}
\theta_{\mathrm {HOH}} 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).