Water clusters: TIP5P model: Difference between revisions

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m (adding TIP5P structures and energies)
m (adding TIP5P structures and energies)
 
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The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.
The following [[water clusters |clusters]] are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.
The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[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 Dr. Javier Hernández Rojas and [[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"
Line 11: Line 11:
n=5{{Jmol_general|ClustersTIP5Pn5.xyz|<nowiki> Energy= -159.50193 kJ/mol</nowiki>}} ||   
n=5{{Jmol_general|ClustersTIP5Pn5.xyz|<nowiki> Energy= -159.50193 kJ/mol</nowiki>}} ||   
n=6{{Jmol_general|ClustersTIP5Pn6.xyz|<nowiki> Energy= -197.93717 kJ/mol</nowiki>}} ||
n=6{{Jmol_general|ClustersTIP5Pn6.xyz|<nowiki> Energy= -197.93717 kJ/mol</nowiki>}} ||
n=7{{Jmol_general|ClustersTIP5Pn7.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=7{{Jmol_general|ClustersTIP5Pn7.xyz|<nowiki> Energy= -242.06710 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=8{{Jmol_general|ClustersTIP5Pn8.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=8{{Jmol_general|ClustersTIP5Pn8.xyz|<nowiki> Energy= -303.19838 kJ/mol</nowiki>}} ||   
n=9{{Jmol_general|ClustersTIP5Pn9.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=9{{Jmol_general|ClustersTIP5Pn9.xyz|<nowiki> Energy= -349.53997 kJ/mol</nowiki>}} ||
n=10{{Jmol_general|ClustersTIP5Pn10.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=10{{Jmol_general|ClustersTIP5Pn10.xyz|<nowiki> Energy= -399.04320 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=11{{Jmol_general|ClustersTIP5Pn11.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=11{{Jmol_general|ClustersTIP5Pn11.xyz|<nowiki> Energy= -440.58601 kJ/mol</nowiki>}} ||   
n=12{{Jmol_general|ClustersTIP5Pn12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=12{{Jmol_general|ClustersTIP5Pn12.xyz|<nowiki> Energy= -494.89997 kJ/mol</nowiki>}} ||
n=13{{Jmol_general|ClustersTIP5Pn13.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=13{{Jmol_general|ClustersTIP5Pn13.xyz|<nowiki> Energy= -535.47923 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=14{{Jmol_general|ClustersTIP5Pn14.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=14{{Jmol_general|ClustersTIP5Pn14.xyz|<nowiki> Energy= -591.64220 kJ/mol</nowiki>}} ||   
n=15{{Jmol_general|ClustersTIP5Pn15.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=15{{Jmol_general|ClustersTIP5Pn15.xyz|<nowiki> Energy= -631.89943 kJ/mol</nowiki>}} ||
n=16{{Jmol_general|ClustersTIP5Pn16.xyz|<nowiki> Energy= kJ/mol</nowiki>}} |-  
n=16{{Jmol_general|ClustersTIP5Pn16.xyz|<nowiki> Energy= -685.24070 kJ/mol</nowiki>}}  
|-  
|
|
n=17{{Jmol_general|ClustersTIP5Pn17.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=17{{Jmol_general|ClustersTIP5Pn17.xyz|<nowiki> Energy= -729.48066 kJ/mol</nowiki>}} ||   
n=18{{Jmol_general|ClustersTIP5Pn18.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=18{{Jmol_general|ClustersTIP5Pn18.xyz|<nowiki> Energy= -780.32133 kJ/mol</nowiki>}} ||
n=19{{Jmol_general|ClustersTIP5Pn19.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=19{{Jmol_general|ClustersTIP5Pn19.xyz|<nowiki> Energy= -833.32901 kJ/mol</nowiki>}}  
|}
|}
==Related reading==
==Related reading==
* [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas " Global minima for water clusters (H2O)n, n < 21, described by a five-site empirical potential", Chemical Physics Letter, 415, 302 (2005)]
* [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas " Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential", Chemical Physics Letters '''415''' pp. 302-307 (2005)]


[[category: water]]
[[category: water]]
[[category: contains Jmol]]
[[category: contains Jmol]]

Latest revision as of 11:39, 27 October 2009

The following clusters are for the classical TIP5P model of water at a temperature of 0K. The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and 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>ClustersTIP5Pn2.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -28.38784 kJ/mol

n=3

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn3.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -62.72759 kJ/mol

n=4

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn4.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -118.95539 kJ/mol

n=5

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn5.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -159.50193 kJ/mol

n=6

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn6.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -197.93717 kJ/mol

n=7

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn7.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -242.06710 kJ/mol

n=8

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn8.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -303.19838 kJ/mol

n=9

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn9.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -349.53997 kJ/mol

n=10

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn10.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -399.04320 kJ/mol

n=11

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn11.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -440.58601 kJ/mol

n=12

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn12.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -494.89997 kJ/mol

n=13

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn13.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -535.47923 kJ/mol

n=14

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn14.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -591.64220 kJ/mol

n=15

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn15.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -631.89943 kJ/mol

n=16

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn16.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -685.24070 kJ/mol

n=17

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn17.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -729.48066 kJ/mol

n=18

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn18.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -780.32133 kJ/mol

n=19

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP5Pn19.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -833.32901 kJ/mol

Related reading[edit]

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