Water clusters: TIP4P model: Difference between revisions

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(adding more TIP4P energies and structures)
(→‎Related reading: Added a new publication.)
 
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Line 1: Line 1:
The following clusters are for the classical [[TIP4P | TIP4P model]] of [[water]] at a [[temperature]] of 0K.
The following [[water clusters | clusters]] are for the classical [[TIP4P | TIP4P 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"
|-  
|-  
|
|
n=2{{Jmol_general|ClustersTIP4Pn2.xyz|<nowiki>Energy= -26.08762 kJ/mol</nowiki>}} ||   
n=2{{Jmol_general|ClustersTIP4Pn2.xyz|<nowiki> Energy= -26.08762 kJ/mol</nowiki>}} ||   
n=3{{Jmol_general|ClustersTIP4Pn3.xyz|<nowiki> Energy= -69.99403 kJ/mol</nowiki>}} ||
n=3{{Jmol_general|ClustersTIP4Pn3.xyz|<nowiki> Energy= -69.99403 kJ/mol</nowiki>}} ||
n=4{{Jmol_general|ClustersTIP4Pn4.xyz|<nowiki> Energy= -116.59062 kJ/mol</nowiki>}}
n=4{{Jmol_general|ClustersTIP4Pn4.xyz|<nowiki> Energy= -116.59062 kJ/mol</nowiki>}}
|-  
|-  
|
|
n=5{{Jmol_general|ClustersTIP4Pn5.xyz|<nowiki>Energy= -152.10925 kJ/mol</nowiki>}} ||   
n=5{{Jmol_general|ClustersTIP4Pn5.xyz|<nowiki> Energy= -152.10925 kJ/mol</nowiki>}} ||   
n=6{{Jmol_general|ClustersTIP4Pn6.xyz|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} ||
n=6{{Jmol_general|ClustersTIP4Pn6.xyz|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} ||
n=7{{Jmol_general|ClustersTIP4Pn7.xyz|<nowiki> Energy= -243.57287 kJ/mol</nowiki>}}  
n=7{{Jmol_general|ClustersTIP4Pn7.xyz|<nowiki> Energy= -243.57287 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=8{{Jmol_general|ClustersTIP4Pn8.xyz|<nowiki>Energy= -305.51893 kJ/mol</nowiki>}} ||   
n=8{{Jmol_general|ClustersTIP4Pn8.xyz|<nowiki> Energy= -305.51893 kJ/mol</nowiki>}} ||   
n=9{{Jmol_general|ClustersTIP4Pn9.xyz|<nowiki> Energy= -344.43587 kJ/mol</nowiki>}} ||
n=9{{Jmol_general|ClustersTIP4Pn9.xyz|<nowiki> Energy= -344.43587 kJ/mol</nowiki>}} ||
n=10{{Jmol_general|ClustersTIP4Pn10.xyz|<nowiki> Energy= -391.02344 kJ/mol</nowiki>}}  
n=10{{Jmol_general|ClustersTIP4Pn10.xyz|<nowiki> Energy= -391.02344 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=11{{Jmol_general|ClustersTIP4Pn11.xyz|<nowiki>Energy= -431.48994 kJ/mol</nowiki>}} ||   
n=11{{Jmol_general|ClustersTIP4Pn11.xyz|<nowiki> Energy= -431.48994 kJ/mol</nowiki>}} ||   
n=12{{Jmol_general|ClustersTIP4Pn12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=12{{Jmol_general|ClustersTIP4Pn12.xyz|<nowiki> Energy= -492.90925 kJ/mol</nowiki>}} ||
n=13{{Jmol_general|ClustersTIP4Pn13.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=13{{Jmol_general|ClustersTIP4Pn13.xyz|<nowiki> Energy= -532.97162 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=14{{Jmol_general|ClustersTIP4Pn14.xyz|<nowiki>Energy= kJ/mol</nowiki>}} ||   
n=14{{Jmol_general|ClustersTIP4Pn14.xyz|<nowiki> Energy= -582.99227 kJ/mol</nowiki>}} ||   
n=15{{Jmol_general|ClustersTIP4Pn15.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=15{{Jmol_general|ClustersTIP4Pn15.xyz|<nowiki> Energy= -628.37352 kJ/mol</nowiki>}} ||
n=16{{Jmol_general|ClustersTIP4Pn16.xyz|<nowiki> Energy= kJ/mol</nowiki>}} |-  
n=16{{Jmol_general|ClustersTIP4Pn16.xyz|<nowiki> Energy= -681.19401 kJ/mol</nowiki>}} |-  
|
|
n=17{{Jmol_general|ClustersTIP4Pn17.xyz|<nowiki>Energy= kJ/mol</nowiki>}} ||   
n=17{{Jmol_general|ClustersTIP4Pn17.xyz|<nowiki> Energy= -723.80925 kJ/mol</nowiki>}} ||   
n=18{{Jmol_general|ClustersTIP4Pn18.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=18{{Jmol_general|ClustersTIP4Pn18.xyz|<nowiki> Energy= -773.23345 kJ/mol</nowiki>}} ||
n=19{{Jmol_general|ClustersTIP4Pn19.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=19{{Jmol_general|ClustersTIP4Pn19.xyz|<nowiki> Energy= -821.03860 kJ/mol</nowiki>}}  
|}
|}
==Related reading==
==Related reading==
Line 36: Line 36:
*[http://dx.doi.org/10.1016/S0009-2614(98)00065-7  David J. Wales and Matthew P. Hodges "Global minima of water clusters (H2O)n, n≤21, described by an empirical potential", Chemical Physics Letters '''286''' pp. 65-72 (1998)]
*[http://dx.doi.org/10.1016/S0009-2614(98)00065-7  David J. Wales and Matthew P. Hodges "Global minima of water clusters (H2O)n, n≤21, described by an empirical potential", Chemical Physics Letters '''286''' pp. 65-72 (1998)]
*[http://dx.doi.org/10.1021/jp027783q H. Kabrede and R. Hentschke "Global Minima of Water Clusters (H2O)N, N ≤ 25, Described by Three Empirical Potentials", Journal of Physical Chemistry B '''107''' pp. 3914-3920 (2003)]
*[http://dx.doi.org/10.1021/jp027783q H. Kabrede and R. Hentschke "Global Minima of Water Clusters (H2O)N, N ≤ 25, Described by Three Empirical Potentials", Journal of Physical Chemistry B '''107''' pp. 3914-3920 (2003)]
*[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)]
{{numeric}}
{{numeric}}
[[category: water]]
[[category: water]]
[[category: contains Jmol]]
[[category: contains Jmol]]

Latest revision as of 12:50, 4 February 2010

The following clusters are for the classical TIP4P 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>ClustersTIP4Pn2.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -26.08762 kJ/mol

n=3

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn3.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -69.99403 kJ/mol

n=4

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn4.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -116.59062 kJ/mol

n=5

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn5.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -152.10925 kJ/mol

n=6

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn6.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -197.78092 kJ/mol

n=7

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn7.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -243.57287 kJ/mol

n=8

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn8.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -305.51893 kJ/mol

n=9

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn9.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -344.43587 kJ/mol

n=10

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn10.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -391.02344 kJ/mol

n=11

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn11.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -431.48994 kJ/mol

n=12

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn12.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -492.90925 kJ/mol

n=13

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn13.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -532.97162 kJ/mol

n=14

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn14.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -582.99227 kJ/mol

n=15

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn15.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -628.37352 kJ/mol

n=16

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn16.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -681.19401 kJ/mol

n=17

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn17.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -723.80925 kJ/mol

n=18

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn18.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -773.23345 kJ/mol

n=19

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4Pn19.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -821.03860 kJ/mol

Related reading[edit]

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