Water clusters: TIP4P model: Difference between revisions
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n=11{{Jmol_general|ClustersTIP4Pn11.xyz|<nowiki> Energy= -431.48994 kJ/mol</nowiki>}} || | n=11{{Jmol_general|ClustersTIP4Pn11.xyz|<nowiki> Energy= -431.48994 kJ/mol</nowiki>}} || | ||
n=12{{Jmol_general|ClustersTIP4Pn12.xyz|<nowiki> Energy= -492.90925 kJ/mol</nowiki>}} || | n=12{{Jmol_general|ClustersTIP4Pn12.xyz|<nowiki> Energy= -492.90925 kJ/mol</nowiki>}} || | ||
n=13{{Jmol_general|ClustersTIP4Pn13.xyz|<nowiki> Energy= | n=13{{Jmol_general|ClustersTIP4Pn13.xyz|<nowiki> Energy= -532.97162 kJ/mol</nowiki>}} | ||
|- | |- | ||
| | | | ||
n=14{{Jmol_general|ClustersTIP4Pn14.xyz|<nowiki> Energy= | n=14{{Jmol_general|ClustersTIP4Pn14.xyz|<nowiki> Energy= -582.99227 kJ/mol</nowiki>}} || | ||
n=15{{Jmol_general|ClustersTIP4Pn15.xyz|<nowiki> Energy= | n=15{{Jmol_general|ClustersTIP4Pn15.xyz|<nowiki> Energy= -628.37352 kJ/mol</nowiki>}} || | ||
n=16{{Jmol_general|ClustersTIP4Pn16.xyz|<nowiki> Energy= | n=16{{Jmol_general|ClustersTIP4Pn16.xyz|<nowiki> Energy= -681.19401 kJ/mol</nowiki>}} |- | ||
| | | | ||
n=17{{Jmol_general|ClustersTIP4Pn17.xyz|<nowiki> Energy= | n=17{{Jmol_general|ClustersTIP4Pn17.xyz|<nowiki> Energy= -723.80925 kJ/mol</nowiki>}} || | ||
n=18{{Jmol_general|ClustersTIP4Pn18.xyz|<nowiki> Energy= | n=18{{Jmol_general|ClustersTIP4Pn18.xyz|<nowiki> Energy= -773.23345 kJ/mol</nowiki>}} || | ||
n=19{{Jmol_general|ClustersTIP4Pn19.xyz|<nowiki> Energy= | n=19{{Jmol_general|ClustersTIP4Pn19.xyz|<nowiki> Energy= -821.03860 kJ/mol</nowiki>}} | ||
|} | |} | ||
==Related reading== | ==Related reading== | ||
Revision as of 10:13, 30 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= -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)
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.
