Water clusters: TIP4P model: Difference between revisions
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n=5{{Jmol_general|ClustersTIP4Pn5.xyz|<nowiki>Energy= -152.10925 kJ/mol</nowiki>}} || | n=5{{Jmol_general|ClustersTIP4Pn5.xyz|<nowiki>Energy= -152.10925 kJ/mol</nowiki>}} || | ||
n=6{{Jmol_general|ClustersTIP4Pn6.xyz|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} || | n=6{{Jmol_general|ClustersTIP4Pn6.xyz|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} || | ||
n=7{{Jmol_general|ClustersTIP4Pn7.xyz|<nowiki> Energy= | n=7{{Jmol_general|ClustersTIP4Pn7.xyz|<nowiki> Energy= -243.57287 kJ/mol</nowiki>}} | ||
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n=8{{Jmol_general|ClustersTIP4Pn8.xyz|<nowiki>Energy= | n=8{{Jmol_general|ClustersTIP4Pn8.xyz|<nowiki>Energy= -305.51893 kJ/mol</nowiki>}} || | ||
n=9{{Jmol_general|ClustersTIP4Pn9.xyz|<nowiki> Energy= | n=9{{Jmol_general|ClustersTIP4Pn9.xyz|<nowiki> Energy= -344.43587 kJ/mol</nowiki>}} || | ||
n=10{{Jmol_general|ClustersTIP4Pn10.xyz|<nowiki> Energy= | n=10{{Jmol_general|ClustersTIP4Pn10.xyz|<nowiki> Energy= -391.02344 kJ/mol</nowiki>}} | ||
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n=11{{Jmol_general|ClustersTIP4Pn11.xyz|<nowiki>Energy= | n=11{{Jmol_general|ClustersTIP4Pn11.xyz|<nowiki>Energy= -431.48994 kJ/mol</nowiki>}} || | ||
n=12{{Jmol_general|ClustersTIP4Pn12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | n=12{{Jmol_general|ClustersTIP4Pn12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=13{{Jmol_general|ClustersTIP4Pn13.xyz|<nowiki> Energy= kJ/mol</nowiki>}} | n=13{{Jmol_general|ClustersTIP4Pn13.xyz|<nowiki> Energy= kJ/mol</nowiki>}} | ||
Revision as of 14:52, 29 September 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= 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= 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= 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= 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= 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= 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= 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= 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)
This page contains numerical values and/or equations. If you intend to use ANY of the numbers or equations found in SklogWiki in any way, you MUST take them from the original published article or book, and cite the relevant source accordingly.
