Editing Water clusters: TIP5P model
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The following | The following clusters are for the classical [[TIP5P | TIP5P 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" | ||
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n=2{{Jmol_general|ClustersTIP5Pn2.xyz|<nowiki> Energy= | n=2{{Jmol_general|ClustersTIP5Pn2.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=3{{Jmol_general|ClustersTIP5Pn3.xyz|<nowiki> Energy= | n=3{{Jmol_general|ClustersTIP5Pn3.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=4{{Jmol_general|ClustersTIP5Pn4.xyz|<nowiki> Energy= | n=4{{Jmol_general|ClustersTIP5Pn4.xyz|<nowiki> Energy= kJ/mol</nowiki>}} | ||
|- | |- | ||
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n=5{{Jmol_general|ClustersTIP5Pn5.xyz|<nowiki> Energy= | n=5{{Jmol_general|ClustersTIP5Pn5.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=6{{Jmol_general|ClustersTIP5Pn6.xyz|<nowiki> Energy= | n=6{{Jmol_general|ClustersTIP5Pn6.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=7{{Jmol_general|ClustersTIP5Pn7.xyz|<nowiki> Energy= | n=7{{Jmol_general|ClustersTIP5Pn7.xyz|<nowiki> Energy= kJ/mol</nowiki>}} | ||
|- | |- | ||
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n=8{{Jmol_general|ClustersTIP5Pn8.xyz|<nowiki> Energy= | n=8{{Jmol_general|ClustersTIP5Pn8.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=9{{Jmol_general|ClustersTIP5Pn9.xyz|<nowiki> Energy= | n=9{{Jmol_general|ClustersTIP5Pn9.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=10{{Jmol_general|ClustersTIP5Pn10.xyz|<nowiki> Energy= | n=10{{Jmol_general|ClustersTIP5Pn10.xyz|<nowiki> Energy= kJ/mol</nowiki>}} | ||
|- | |- | ||
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n=11{{Jmol_general|ClustersTIP5Pn11.xyz|<nowiki> Energy= | n=11{{Jmol_general|ClustersTIP5Pn11.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=12{{Jmol_general|ClustersTIP5Pn12.xyz|<nowiki> Energy= | n=12{{Jmol_general|ClustersTIP5Pn12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=13{{Jmol_general|ClustersTIP5Pn13.xyz|<nowiki> Energy= | n=13{{Jmol_general|ClustersTIP5Pn13.xyz|<nowiki> Energy= kJ/mol</nowiki>}} | ||
|- | |- | ||
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n=14{{Jmol_general|ClustersTIP5Pn14.xyz|<nowiki> Energy= | n=14{{Jmol_general|ClustersTIP5Pn14.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=15{{Jmol_general|ClustersTIP5Pn15.xyz|<nowiki> Energy= | n=15{{Jmol_general|ClustersTIP5Pn15.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=16{{Jmol_general|ClustersTIP5Pn16.xyz|<nowiki> Energy= | n=16{{Jmol_general|ClustersTIP5Pn16.xyz|<nowiki> Energy= kJ/mol</nowiki>}} |- | ||
|- | |||
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n=17{{Jmol_general|ClustersTIP5Pn17.xyz|<nowiki> Energy= | n=17{{Jmol_general|ClustersTIP5Pn17.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=18{{Jmol_general|ClustersTIP5Pn18.xyz|<nowiki> Energy= | n=18{{Jmol_general|ClustersTIP5Pn18.xyz|<nowiki> Energy= kJ/mol</nowiki>}} || | ||
n=19{{Jmol_general|ClustersTIP5Pn19.xyz|<nowiki> Energy= | n=19{{Jmol_general|ClustersTIP5Pn19.xyz|<nowiki> Energy= kJ/mol</nowiki>}} | ||
|} | |} | ||
==Related reading== | ==Related reading== | ||
* [http://dx.doi.org/10.1016/ | *[http://www3.interscience.wiley.com/journal/48543/abstract 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)] | ||
*[http://dx.doi.org/10.1016/S0009-2614(98)00065-7 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)] | |||
*[http://dx.doi.org/10.1021/jp027783q 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)] | |||
{{numeric}} | |||
[[category: water]] | [[category: water]] | ||
[[category: contains Jmol]] | [[category: contains Jmol]] |