Difference between revisions of "SPC model of water"

The simple point charge (SPC) model 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 $\sigma$ $3.166 {\mathrm {\AA}}$ $\epsilon$ $0.650$ kJ mol-1 $r_\mathrm{OH}$ $1.000\mathrm{\AA}$ $\angle_\mathrm{HOH}$ $109.47^{\circ}$ $q_{\mathrm{O}}$ $-0.82 e$ $q_{\mathrm{H}}$ $q_{\mathrm{O}}/2$ (charge neutrality) $r_\mathrm{OM}$ $0$ (charge sits on oxygen)

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).