SPC model of water

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The simple point charge (SPC) model ?UNIQ3c9329b265030360-ref-00000015-QINU? is an empirical model of water. The molecule is modelled as a rigid isosceles triangle, having charges situated on each of the three atoms. As well as Coulombic interactions, the molecules interact via long-range Lennard-Jones sites, situated on the oxygen atoms. The parameters are as follows:

parameter value
?UNIQ3c9329b265030360-math-00000016-QINU? ?UNIQ3c9329b265030360-math-00000017-QINU?Å
?UNIQ3c9329b265030360-math-00000018-QINU? ?UNIQ3c9329b265030360-math-00000019-QINU? kJ mol-1
?UNIQ3c9329b265030360-math-0000001A-QINU? ?UNIQ3c9329b265030360-math-0000001B-QINU?Å
?UNIQ3c9329b265030360-math-0000001C-QINU? ?UNIQ3c9329b265030360-math-0000001D-QINU?
?UNIQ3c9329b265030360-math-0000001E-QINU? ?UNIQ3c9329b265030360-math-0000001F-QINU?
?UNIQ3c9329b265030360-math-00000020-QINU? ?UNIQ3c9329b265030360-math-00000021-QINU? (charge neutrality)

The SPC model has a dipole moment of 2.27 D.

Surface tension

The surface tension has been studied for the SPC model by Vega and Miguel. ?UNIQ3c9329b265030360-ref-00000022-QINU?

Related models

Over the years a number of variants of the SPC model have been published:

References

?UNIQ3c9329b265030360-references-00000023-QINU?

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