SPC
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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 |
| σ | 
|
| ε | 0.650 kJ mol-1 |
| rOH | 
|
 | 
|
| qO | − 0.82e |
| qH | qO / 2 (charge neutrality) |
| rOM | 0 (charge sits on oxygen) |
The SPC model has a dipole moment of 2.27 D.
[edit] References
- 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).
