Water clusters: TIP4P model

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)
• 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)