Water clusters: TIP3P model: Difference between revisions
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The following clusters are for the classical [[TIP3P | TIP3P model]] of [[water]] at a [[temperature]] of 0K. | 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]. | 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" | ||
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 Related reading[edit]
- 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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