# Difference between revisions of "SPC model of water"

m |
Carl McBride (talk | contribs) |
||

Line 1: | Line 1: | ||

{{Stub-water}} | {{Stub-water}} | ||

The '''simple point charge''' empirical [[models |model]] (SPC) of [[water]]. The molecule is modelled as | The '''simple point charge''' empirical [[models |model]] (SPC) of [[water]]. The molecule is modelled as | ||

− | a rigid triangle, having the following parameters | + | a rigid triangle, having the following parameters: |

+ | [[Image:Water_empirical1.png|center|300px]] | ||

{| border="1" | {| border="1" | ||

|- | |- | ||

Line 12: | Line 13: | ||

| <math>\mathcal{l}</math> || 1.000<math>{\mathrm {\AA}}</math> | | <math>\mathcal{l}</math> || 1.000<math>{\mathrm {\AA}}</math> | ||

|- | |- | ||

− | | <math>\ | + | | <math>\angle_{\mathrm {HOH}}</math> || <math>109.47^{\circ}</math> |

|- | |- | ||

| <math>q_{\mathrm{O}}</math> || -0.82 <math>e</math> | | <math>q_{\mathrm{O}}</math> || -0.82 <math>e</math> |

## Revision as of 11:33, 14 February 2008

The **simple point charge** empirical model (SPC) of water. The molecule is modelled as
a rigid triangle, having the following parameters:

parameter | value |

3.166 | |

0.650 kJ mol^{-1}
| |

1.000 | |

-0.82 |

## 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).