SPC model of water: Difference between revisions
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{{Stub-water}} | {{Stub-water}} | ||
The '''simple point charge''' empirical [[models |model]] (SPC) of [[water]]. | The '''simple point charge''' empirical [[models |model]] (SPC) of [[water]]. The molecule is modeled as | ||
a rigid triangle, with parameters | |||
{| border="1" | |||
|- | |||
| parameter || value | |||
|- | |||
| <math>\sigma</math> || 3.166<math>\AA</math> | |||
|- | |||
| <math>\epsilon</math> || 0.650kJ mol<math>^{-1}</math> | |||
|- | |||
| <math>\mathcal{l}</math> || 1.000<math>\AA</math> | |||
|- | |||
| <math>\theta</math> || 109.47<math>^\circ</math> | |||
|- | |||
| <math>q_\mathrm{O}</math> || -0.82 <math>e</math> | |||
|} | |||
==References== | ==References== | ||
#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). | #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). | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Revision as of 12:20, 13 February 2008
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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 |
| 3.166 | |
| 0.650kJ mol | |
| 1.000 | |
| 109.47 | |
| -0.82 |
References
- 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).