SPC model of water: Difference between revisions
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| <math>q_{\mathrm{O}}</math> || <math>-0.82 e</math> | | <math>q_{\mathrm{O}}</math> || <math>-0.82 e</math> | ||
|- | |- | ||
| <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | | <math>q_{\mathrm{H}}</math> || <math>|q_{\mathrm{O}}|/2</math> (charge neutrality) | ||
|} | |} | ||
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==Related models== | ==Related models== | ||
Over the years a number of variants of the SPC model have been published: | Over the years a number of variants of the SPC model have been published: | ||
*[[SPC]] | *[[SPC/ε water model | SPC/ε]] | ||
*[[SPC/A]] | |||
*[[SPC/E]] | *[[SPC/E]] | ||
*[[SPC/F]] | *[[SPC/F]] | ||
| Line 35: | Line 36: | ||
*[[SPC/Fw]] | *[[SPC/Fw]] | ||
*[[SPC/HW]] | *[[SPC/HW]] | ||
*[[SPC/L]] | |||
*[[SPCP]] | *[[SPCP]] | ||
*[[SPC-pol]] | *[[SPC-pol]] | ||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Latest revision as of 16:20, 9 February 2015
The simple point charge (SPC) model [1] is an empirical model of water. The molecule is modelled as a rigid isosceles triangle, having charges situated on each of the three atoms. As well as Coulombic interactions, the molecules interact via long-range Lennard-Jones sites, situated on the oxygen atoms. The parameters are as follows:
| parameter | value |
| Å | |
| kJ mol-1 | |
| Å | |
| (charge neutrality) |
The SPC model has a dipole moment of 2.27 D.
Surface tension[edit]
The surface tension has been studied for the SPC model by Vega and Miguel. [2]
Related models[edit]
Over the years a number of variants of the SPC model have been published:
References[edit]
- ↑ H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X
- ↑ C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics 126 154707 (2007)