Difference between revisions of "TIP4P model of water"

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{| style="width:75%; height:100px" border="1"
 
{| style="width:75%; height:100px" border="1"
 
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| r (OH) (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon/k</math> (K)|| q(O) || q(H) || q(M) || r (OM) (&Aring;)  
+
| r (OH) (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || r (OM) (&Aring;)  
 
|-  
 
|-  
 
| 0.9572 || 104.52 ||  3.154 || 78.0 || 0 || 0.52 || -2q(H) || 0.15
 
| 0.9572 || 104.52 ||  3.154 || 78.0 || 0 || 0.52 || -2q(H) || 0.15

Revision as of 17:25, 5 June 2007

The TIP4P is a rigid planar model of water, having a similar geometry to the Bernal and Fowler (BF) model.

Parameters

r (OH) (Å) \angleHOH , deg \sigma (Å) \epsilon/k (K) q(O) (e) q(H) (e) q(M) (e) r (OM) (Å)
0.9572 104.52 3.154 78.0 0 0.52 -2q(H) 0.15

See also

References

  1. William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey and Michael L. Klein "Comparison of simple potential functions for simulating liquid water", Journal of Chemical Physics 79 pp. 926-935 (1983)