Difference between revisions of "SPC/E model of water"

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The extended simple point charge model, SPC/E is a reparameterisation of the SPC 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 $r_\mathrm{OH}$ $1.000\mathrm{\AA}$ $\angle_\mathrm{HOH}$ $109.47^{\circ}$ $q_{\mathrm{O}}$ $-0.8476 e$ $q_{\mathrm{H}}$ $q_{\mathrm{O}}/2$ (charge neutrality) $r_\mathrm{OM}$ $0$ (charge sits on oxygen)

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