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− | ~~The '''simple point charge''' (SPC) model~~
| + | ==References== |

− | ~~<ref>H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X</ref>~~
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− | ~~is an [[water models | empirical model of water]]. The molecule is modelled as~~
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− | ~~a rigid isosceles triangle, having charges situated on each of the three atoms. As well as [[Coulomb's law |Coulombic interactions]], the molecules interact via long-range [[Lennard-Jones model | Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:~~
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− | ~~[[Image:Thee_site_water_model.png|center|400px]]~~
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− | ~~{| border~~=~~"1"~~
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− | ~~|- ~~
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− | ~~| parameter || value~~
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− | ~~|- ~~
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− | ~~| <math>\sigma</math> || <math> 3.166</math>Å~~
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− | ~~|-~~
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− | ~~| <math>\epsilon</math> || <math>0.650</math> kJ mol<sup>-1</sup>~~
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− | ~~|-~~
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− | ~~| <math>r_\mathrm{OH}</math> || <math>1.000</math>Å~~
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− | ~~|-~~
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− | ~~| <math>\angle_\mathrm{HOH}</math> || <math>109.47^{\circ}</math>~~
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− | ~~|-~~
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− | ~~| <math>q_{\mathrm{O}}</math> || <math>-0.82 e</math>~~
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− | ~~|-~~
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− | ~~| <math>q_{\mathrm{H}}</math> || <math>|q_{\mathrm{O}}|/2</math> (charge neutrality)~~
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− | ~~|}~~
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| | | |

− | ~~The SPC model has a [[dipole moment]] of 2~~.~~27 D~~.
| + | #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). |

− | ~~==Surface tension==~~
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− | ~~The [[surface tension]] has been studied for the SPC model by Vega and Miguel~~.
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− | ~~<ref>[http://dx~~.~~doi~~.~~org/10~~.~~1063/1~~.~~2715577 C~~. ~~Vega ~~and ~~E~~. ~~de Miguel "Surface tension of the most popular models of water by using the test-area simulation method"~~, ~~Journal of Chemical Physics '''126''' 154707 ~~(~~2007~~)~~]</ref>~~
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− | ~~==Related models==~~
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− | ~~Over the years a number of variants of the SPC model have been published:~~
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− | ~~*[[SPC/ε water model | SPC/ε]]~~
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− | ~~*[[SPC/A]]~~
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− | ~~*[[SPC/E]]~~
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− | ~~*[[SPC/F]]~~
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− | ~~*[[SPC/F2]]~~
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− | ~~*[[SPC/FP]]~~
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− | ~~*[[SPC/FQ]]~~
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− | ~~*[[SPC/Fw]]~~
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− | ~~*[[SPC/HW]]~~
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− | ~~*[[SPC/L]]~~
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− | ~~*[[SPCP]]~~
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− | ~~*[[SPC-pol]]~~
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− | | |

− | ~~==References==~~
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− | ~~<references/>~~
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| [[category: water]] | | [[category: water]] |

| [[category: models]] | | [[category: models]] |