SPC/F2 model of water: Difference between revisions
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Carl McBride (talk | contribs) (New page: {{Stub-water}} The '''SPC/F2''' model is a modified version of the flexible simple point-charge model SPC/F for water (Ref. 1). ==Heat capacity== The heat capacity of the SPC/F...) |
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The '''SPC/F2''' model is a modified version of the flexible simple point-charge model [[SPC/F]] for [[water]] (Ref. 1). | The '''SPC/F2''' model is a modified version of the flexible simple point-charge model [[SPC/F]] for [[water]] (Ref. 1). | ||
==Parameters== | |||
[[Image:Thee_site_water_model.png|center|400px]] | |||
{| border="1" | |||
|- | |||
| parameter || value | |||
|- | |||
| <math>\sigma</math> || <math> --- {\mathrm {\AA}}</math> | |||
|- | |||
| <math>\epsilon</math> || <math> --- </math> kJ mol<sup>-1</sup> | |||
|- | |||
| <math>r_\mathrm{OH}</math> || <math> --- \mathrm{\AA}</math> | |||
|- | |||
| <math>\angle_\mathrm{HOH}</math> || <math>---^{\circ}</math> | |||
|- | |||
| <math>q_{\mathrm{O}}</math> || <math>---- e</math> | |||
|- | |||
| <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | |||
|} | |||
==Heat capacity== | ==Heat capacity== | ||
The [[heat capacity]] of the SPC/F2 model has been calculated by Shiga and Shinoda (Ref. 2). | The [[heat capacity]] of the SPC/F2 model has been calculated by Shiga and Shinoda (Ref. 2). | ||
Revision as of 17:24, 8 June 2009
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This article is a 'stub' about water and/or ice. It has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add material to this article, remove the {{Stub-water}} template from this page. |
The SPC/F2 model is a modified version of the flexible simple point-charge model SPC/F for water (Ref. 1).
Parameters
| parameter | value |
| kJ mol-1 | |
| (charge neutrality) |
Heat capacity
The heat capacity of the SPC/F2 model has been calculated by Shiga and Shinoda (Ref. 2).
References
- J. Lobaugh and Gregory A. Voth "A quantum model for water: Equilibrium and dynamical properties", Journal of Chemical Physics 106 pp. 2400- (1997)
- Motoyuki Shiga and Wataru Shinoda "Calculation of heat capacities of light and heavy water by path-integral molecular dynamics", Journal of Chemical Physics 123 134502 (2005)