SPC/F model of water

2018-06-25T20:24:22Z

204.109.14.251: /* Parameters */

{{Stub-water}}
The '''SPC/F''' model
<ref>[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643-2648 (1985)]</ref>
is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,
whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes |computer programs]] [[MDynaMix]] and [[Abalone]].
==Parameters==
[[Image:Thee_site_water_model.png‎|center|400px]]
{| border="1"
|-
| parameter || value
|-
| <math>\sigma</math> || <math> 3.166 {\mathrm {\AA}}</math>
|-
| <math>\epsilon</math> || <math> 0.65 </math> kJ mol<sup>-1</sup>
|-
| <math>r_\mathrm{OH}</math> || <math> 1.00 \mathrm{\AA}</math>
|-
| <math>\angle_\mathrm{HOH}</math> || <math> 109.47^{\circ}</math>
|-
| <math>q_{\mathrm{O}}</math> || <math> -0.82 e</math>
|-
| <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality)
|}

==References==
<references/>
[[category: water]]
[[category: models]]

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SPC/F model of water