Water clusters: TIP4PQ/2005 model

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The following clusters are for the TIP4PQ/2005 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>ClustersTIP4PQ2005n2.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -7.516097 kcal/mol

n=3

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n3.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -20.165246 kcal/mol

n=4

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n4.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -33.583716 kcal/mol

n=5

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n5.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -43.774120 kcal/mol

n=6

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n6.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -57.033936 kcal/mol

n=7

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n7.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -70.235516 kcal/mol

n=8

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n8.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -88.149828 kcal/mol

n=9

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n9.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -99.295294 kcal/mol

n=10

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n10.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -112.754416 kcal/mol

n=11

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n11.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -124.403343 kcal/mol

n=12

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n12.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -142.200360 kcal/mol

n=13

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n13.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -153.777067 kcal/mol

n=14

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n14.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -168.135590 kcal/mol

n=15

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n15.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -181.161995 kcal/mol

n=16

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n16.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -196.514098 kcal/mol

n=17

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n17.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -208.809158 kcal/mol

n=18

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n18.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -223.035394 kcal/mol

n=19

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4PQ2005n19.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -236.769564 kcal/mol

Related reading

  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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