SPC/E model of water

The extended simple point charge model, SPC/E is a slight reparameterisation of the SPC model of water, with a modified value for $q_{\mathrm {O} }$. 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
$r_{\mathrm {OH} }$	$1.000\mathrm {\AA}$
$\angle _{\mathrm {HOH} }$	$109.47^{\circ }$
$q_{\mathrm {O} }$	$-0.8476e$
$q_{\mathrm {H} }$	$q_{\mathrm {O} }/2$ (charge neutrality)

The SPC/E model has a dipole moment of 2.351 D. (Ref. 1 Table I).

Plastic crystal phases

Recent simulations have demonstrated the existence of plastic crystal phases for the SPC/E model.

• J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics 130 244504 (2009)

References

1. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry 91 pp. 6269 - 6271 (1987)
2. Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics 128 124511 (2008)