Water clusters: q-TIP4P/F model

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The following clusters are for the q-TIP4P/F model of water at a temperature of 0K [1] The structures and energies shown here were calculated by Dr. Briesta Sigoñe González González of the Universidad de La Laguna.

n=2

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn2.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -6.54732 kcal/mol

n=3

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn3.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -17.76780 kcal/mol

n=4

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn4.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -29.86296 kcal/mol

n=5

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn5.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -39.00521 kcal/mol

n=6

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn6.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -50.64475 kcal/mol

n=7

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn7.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -62.39650 kcal/mol

n=8

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn8.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -78.44217 kcal/mol

n=9

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn9.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -88.45074 kcal/mol

n=10

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn10.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -100.37714 kcal/mol

n=11

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn11.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -110.71029 kcal/mol

n=12

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn12.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -126.54892 kcal/mol

n=13

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn13.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -137.04388 kcal/mol

n=14

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn14.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -149.71678 kcal/mol

n=15

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn15.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -161.31445 kcal/mol

n=16

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn16.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -174.89313 kcal/mol

n=17

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn17.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -186.08322 kcal/mol

n=18

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn18.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -198.62035 kcal/mol

n=19

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersqTIP4PFn19.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -211.34381 kcal/mol

Related reading[edit]

  1. ↑ Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)
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