Water clusters: TIP3P model: Difference between revisions

Latest revision as of 11:52, 9 October 2009

The following clusters are for the classical TIP3P 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>ClustersTIP3Pn2.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -27.36312 kJ/mol

n=3

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn3.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -72.96992 kJ/mol

n=4

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn4.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -122.56306 kJ/mol

n=5

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn5.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -162.14674 kJ/mol

n=6

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn6.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -199.95305 kJ/mol

n=7

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn7.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -242.33200 kJ/mol

n=8

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn8.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -295.60298 kJ/mol

n=9

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn9.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -341.53969 kJ/mol

n=10

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn10.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -386.77459 kJ/mol

n=11

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn11.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -428.06915 kJ/mol

n=12

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn12.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -478.5136 kJ/mol

n=13

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn13.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -523.39906 kJ/mol

n=14

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn14.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -572.69371 kJ/mol

n=15

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn15.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -619.46926 kJ/mol

n=16

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn16.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -664.13765 kJ/mol

n=17

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn17.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -713.61647 kJ/mol

n=18

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn18.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -764.70985 kJ/mol

n=19

<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn19.xyz</wikiPageContents>
</jmolApplet>

</jmol>

Energy= -810.46733 kJ/mol

@@ Line 1: / Line 1: @@
-The following fot the [[TIP3P | TIP3P model]] for [[water]]
+The following [[water clusters |clusters]] are for the classical [[TIP3P | TIP3P 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].
 :{| border="2" cellpadding="5" cellspacing="0"
 |-
 |
-n=2{{Jmol_general|Cluster_test.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||
+n=2{{Jmol_general|ClustersTIP3Pn2.xyz|<nowiki>Energy= -27.36312 kJ/mol</nowiki>}} ||
-n=3{{Jmol_general|Cluster_test.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
+n=3{{Jmol_general|ClustersTIP3Pn3.xyz|<nowiki> Energy= -72.96992 kJ/mol</nowiki>}} ||
-n=4{{Jmol_general|Cluster_test.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}
+n=4{{Jmol_general|ClustersTIP3Pn4.xyz|<nowiki> Energy= -122.56306 kJ/mol</nowiki>}}
 |-
+|
+n=5{{Jmol_general|ClustersTIP3Pn5.xyz|<nowiki>Energy= -162.14674 kJ/mol</nowiki>}} ||
+n=6{{Jmol_general|ClustersTIP3Pn6.xyz|<nowiki> Energy= -199.95305 kJ/mol</nowiki>}} ||
+n=7{{Jmol_general|ClustersTIP3Pn7.xyz|<nowiki> Energy= -242.33200 kJ/mol</nowiki>}}
+|-
+|
+n=8{{Jmol_general|ClustersTIP3Pn8.xyz|<nowiki>Energy= -295.60298 kJ/mol</nowiki>}} ||
+n=9{{Jmol_general|ClustersTIP3Pn9.xyz|<nowiki> Energy= -341.53969 kJ/mol</nowiki>}} ||
+n=10{{Jmol_general|ClustersTIP3Pn10.xyz|<nowiki> Energy= -386.77459 kJ/mol</nowiki>}}
+|-
+|
+n=11{{Jmol_general|ClustersTIP3Pn11.xyz|<nowiki>Energy= -428.06915 kJ/mol</nowiki>}} ||
+n=12{{Jmol_general|ClustersTIP3Pn12.xyz|<nowiki> Energy= -478.5136 kJ/mol</nowiki>}} ||
+n=13{{Jmol_general|ClustersTIP3Pn13.xyz|<nowiki> Energy= -523.39906 kJ/mol</nowiki>}}
+|-
+|
+n=14{{Jmol_general|ClustersTIP3Pn14.xyz|<nowiki>Energy= -572.69371 kJ/mol</nowiki>}} ||
+n=15{{Jmol_general|ClustersTIP3Pn15.xyz|<nowiki> Energy= -619.46926 kJ/mol</nowiki>}} ||
+n=16{{Jmol_general|ClustersTIP3Pn16.xyz|<nowiki> Energy= -664.13765 kJ/mol</nowiki>}} |-
 |
-{{Jmol_general|Cluster_test.xyz|<nowiki>n=2 (Energy= xxx kJ/mol)</nowiki>}}||   {{Jmol_general|Cluster_test.xyz|<nowiki>n=2 (Energy= xxx kJ/mol)</nowiki>}}||
+n=17{{Jmol_general|ClustersTIP3Pn17.xyz|<nowiki>Energy= -713.61647 kJ/mol</nowiki>}} ||
-{{Jmol_general|Cluster_test.xyz|<nowiki>n=2 (Energy= xxx kJ/mol)</nowiki>}}
+n=18{{Jmol_general|ClustersTIP3Pn18.xyz|<nowiki> Energy= -764.70985 kJ/mol</nowiki>}} ||
+n=19{{Jmol_general|ClustersTIP3Pn19.xyz|<nowiki> Energy= -810.46733 kJ/mol</nowiki>}}
 |}
+==Related reading==
+*[http://www3.interscience.wiley.com/journal/48543/abstract J. A. Niesse and Howard R. Mayne "Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method", Journal of Computational Chemistry '''18''' pp. 1233-1244 (1997)]
+*[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)]
+{{numeric}}
+[[category: water]]
+[[category: contains Jmol]]

Water clusters: TIP3P model: Difference between revisions

Latest revision as of 11:52, 9 October 2009

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Water clusters: TIP3P model: Difference between revisions

Latest revision as of 11:52, 9 October 2009

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