SPC model of water: Difference between revisions
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Carl McBride (talk | contribs) m (Reverted edits by Jeffcomer (talk) to last revision by Carl McBride) |
Carl McBride (talk | contribs) m (Added magnitude symbols to the H charge (thanks to Jeffcomer)) |
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| <math>q_{\mathrm{O}}</math> || <math>-0.82 e</math> | | <math>q_{\mathrm{O}}</math> || <math>-0.82 e</math> | ||
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| <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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Revision as of 14:29, 4 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
The surface tension has been studied for the SPC model by Vega and Miguel. [2]
Related models
Over the years a number of variants of the SPC model have been published:
References
- ↑ 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)