SPC model of water

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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. Apart from Coulombic interactions, the molecules interact via long-range Lennard-Jones sites, situated on the oxygen atoms. The parameters are as follows:

parameter value
kJ mol-1
(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.

Related models

Over the years a number of variants of the SPC model have been published:

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)