Water clusters: TIP3P model

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

• 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)