Carl McBride: Created page with "The '''TIP4PQ_T2O''' model [http://dx.doi.org/10.1039/C2CP42393F Carl McBride , Juan L. Aragones , Eva G. Noya and Carlos Vega "A study of the influence of isotopic sub..."

2012-11-22T14:30:18Z

Created page with "The '''TIP4PQ_T2O''' model <ref>[http://dx.doi.org/10.1039/C2CP42393F Carl McBride , Juan L. Aragones , Eva G. Noya and Carlos Vega "A study of the influence of isotopic sub..."

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The '''TIP4PQ_T2O''' model
<ref>[http://dx.doi.org/10.1039/C2CP42393F Carl McBride , Juan L. Aragones , Eva G. Noya and Carlos Vega "A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models", PCCP '''14''' pp. 15199-15205 (2012)]</ref>
is a re-parameterisation of the [[TIP4PQ/2005]] potential for [[Path integral formulation |quantum path integral simulations]] of T<sub>2</sub>O.
==Parameters==
[[Image:Four_site_water_model.png‎|center|400px]]

{| style="width:65%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9512 || 104.52 || 3.1589 || 93.2 || 0 || 0.5764 || -2q(H) || 0.1536
|}
==Melting point==
The [[Ice Ih#Melting point | melting point]] is situated at 263.5 K.
==Density maximum==
The TIP4PQ/2005 model has a [[Liquid phase density maximum | density maximum in the liquid phase]] at 291K.
==References==
<references/>

[[Category: Water]]
[[Category: Models]]
{{numeric}}

TIP4PQ T2O model of water - Revision history

Carl McBride: Created page with "The '''TIP4PQ_T2O''' model [http://dx.doi.org/10.1039/C2CP42393F Carl McBride , Juan L. Aragones , Eva G. Noya and Carlos Vega "A study of the influence of isotopic sub..."