Water clusters: TIP4PQ/2005 model: Difference between revisions

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The following [[water clusters | clusters]] are for the [[TIP4PQ/2005 | TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K.
The following [[water clusters | clusters]] are for the [[TIP4PQ/2005 | TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K <ref>[http://dx.doi.org/10.1021/jp910770y 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)]</ref>
The structures and energies shown here were calculated by [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].
The structures and energies shown here were calculated by [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].
:{| border="2" cellpadding="5" cellspacing="0"
:{| border="2" cellpadding="5" cellspacing="0"
|-  
|-  
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n=2{{Jmol_general|ClustersTIP4PQ2005n2.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||  
n=2{{Jmol_general|ClustersTIP4PQ2005n2.xyz|<nowiki> Energy= -7.516097 kcal/mol</nowiki>}} ||  
n=3{{Jmol_general|ClustersTIP4PQ2005n3.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=3{{Jmol_general|ClustersTIP4PQ2005n3.xyz|<nowiki> Energy= -20.165246 kcal/mol</nowiki>}} ||
n=4{{Jmol_general|ClustersTIP4PQ2005n4.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
n=4{{Jmol_general|ClustersTIP4PQ2005n4.xyz|<nowiki> Energy= -33.583716 kcal/mol</nowiki>}}
|-  
|-  
|
|
n=5{{Jmol_general|ClustersTIP4PQ2005n5.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||  
n=5{{Jmol_general|ClustersTIP4PQ2005n5.xyz|<nowiki> Energy= -43.774120 kcal/mol</nowiki>}} ||  
n=6{{Jmol_general|ClustersTIP4PQ2005n6.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=6{{Jmol_general|ClustersTIP4PQ2005n6.xyz|<nowiki> Energy= -57.033936 kcal/mol</nowiki>}} ||
n=7{{Jmol_general|ClustersTIP4PQ2005n7.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=7{{Jmol_general|ClustersTIP4PQ2005n7.xyz|<nowiki> Energy= -70.235516 kcal/mol</nowiki>}}
|-  
|-  
|
|
n=8{{Jmol_general|ClustersTIP4PQ2005n8.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||  
n=8{{Jmol_general|ClustersTIP4PQ2005n8.xyz|<nowiki> Energy= -88.149828 kcal/mol</nowiki>}} ||  
n=9{{Jmol_general|ClustersTIP4PQ2005n9.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=9{{Jmol_general|ClustersTIP4PQ2005n9.xyz|<nowiki> Energy= -99.295294 kcal/mol</nowiki>}} ||
n=10{{Jmol_general|ClustersTIP4PQ2005n10.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=10{{Jmol_general|ClustersTIP4PQ2005n10.xyz|<nowiki> Energy= -112.754416 kcal/mol</nowiki>}}
|-  
|-  
|
|
n=11{{Jmol_general|ClustersTIP4PQ2005n11.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||  
n=11{{Jmol_general|ClustersTIP4PQ2005n11.xyz|<nowiki> Energy= -124.403343 kcal/mol</nowiki>}} ||  
n=12{{Jmol_general|ClustersTIP4PQ2005n12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=12{{Jmol_general|ClustersTIP4PQ2005n12.xyz|<nowiki> Energy= -142.200360 kcal/mol</nowiki>}} ||
n=13{{Jmol_general|ClustersTIP4PQ2005n13.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=13{{Jmol_general|ClustersTIP4PQ2005n13.xyz|<nowiki> Energy= -153.777067 kcal/mol</nowiki>}}
|-  
|-  
|
|
n=14{{Jmol_general|ClustersTIP4PQ2005n14.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||  
n=14{{Jmol_general|ClustersTIP4PQ2005n14.xyz|<nowiki> Energy= -168.135590 kcal/mol</nowiki>}} ||  
n=15{{Jmol_general|ClustersTIP4PQ2005n15.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=15{{Jmol_general|ClustersTIP4PQ2005n15.xyz|<nowiki> Energy= -181.161995 kcal/mol</nowiki>}} ||
n=16{{Jmol_general|ClustersTIP4PQ2005n16.xyz|<nowiki> Energy= kJ/mol</nowiki>}} |-  
n=16{{Jmol_general|ClustersTIP4PQ2005n16.xyz|<nowiki> Energy= -196.514098 kcal/mol</nowiki>}} |-
|
|
n=17{{Jmol_general|ClustersTIP4PQ2005n17.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||  
n=17{{Jmol_general|ClustersTIP4PQ2005n17.xyz|<nowiki> Energy= -208.809158 kcal/mol</nowiki>}} ||  
n=18{{Jmol_general|ClustersTIP4PQ2005n18.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=18{{Jmol_general|ClustersTIP4PQ2005n18.xyz|<nowiki> Energy= -223.035394 kcal/mol</nowiki>}} ||
n=19{{Jmol_general|ClustersTIP4PQ2005n19.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=19{{Jmol_general|ClustersTIP4PQ2005n19.xyz|<nowiki> Energy= -236.769564 kcal/mol</nowiki>}}
|}
|}
==Related reading==
==Related reading==
<references/>


{{numeric}}
{{numeric}}
[[category: water]]
[[category: water]]
[[category: contains Jmol]]
[[category: contains Jmol]]

Latest revision as of 14:32, 5 February 2010

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[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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