Water clusters: TIP4P model: Difference between revisions
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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]. | ||
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Revision as of 12:51, 9 October 2009
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
- 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)
- 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)
- 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)
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