Water clusters: TIP5P model: Difference between revisions
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The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K. | The following [[water clusters |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=5{{Jmol_general|ClustersTIP5Pn5.xyz|<nowiki> Energy= -159.50193 kJ/mol</nowiki>}} || | n=5{{Jmol_general|ClustersTIP5Pn5.xyz|<nowiki> Energy= -159.50193 kJ/mol</nowiki>}} || | ||
n=6{{Jmol_general|ClustersTIP5Pn6.xyz|<nowiki> Energy= | n=6{{Jmol_general|ClustersTIP5Pn6.xyz|<nowiki> Energy= -197.93717 kJ/mol</nowiki>}} || | ||
n=7{{Jmol_general|ClustersTIP5Pn7.xyz|<nowiki> Energy= | n=7{{Jmol_general|ClustersTIP5Pn7.xyz|<nowiki> Energy= -242.06710 kJ/mol</nowiki>}} | ||
|- | |- | ||
| | | | ||
n=8{{Jmol_general|ClustersTIP5Pn8.xyz|<nowiki> Energy= | n=8{{Jmol_general|ClustersTIP5Pn8.xyz|<nowiki> Energy= -303.19838 kJ/mol</nowiki>}} || | ||
n=9{{Jmol_general|ClustersTIP5Pn9.xyz|<nowiki> Energy= | n=9{{Jmol_general|ClustersTIP5Pn9.xyz|<nowiki> Energy= -349.53997 kJ/mol</nowiki>}} || | ||
n=10{{Jmol_general|ClustersTIP5Pn10.xyz|<nowiki> Energy= | n=10{{Jmol_general|ClustersTIP5Pn10.xyz|<nowiki> Energy= -399.04320 kJ/mol</nowiki>}} | ||
|- | |- | ||
| | | | ||
n=11{{Jmol_general|ClustersTIP5Pn11.xyz|<nowiki> Energy= | n=11{{Jmol_general|ClustersTIP5Pn11.xyz|<nowiki> Energy= -440.58601 kJ/mol</nowiki>}} || | ||
n=12{{Jmol_general|ClustersTIP5Pn12.xyz|<nowiki> Energy= | n=12{{Jmol_general|ClustersTIP5Pn12.xyz|<nowiki> Energy= -494.89997 kJ/mol</nowiki>}} || | ||
n=13{{Jmol_general|ClustersTIP5Pn13.xyz|<nowiki> Energy= | n=13{{Jmol_general|ClustersTIP5Pn13.xyz|<nowiki> Energy= -535.47923 kJ/mol</nowiki>}} | ||
|- | |- | ||
| | | | ||
n=14{{Jmol_general|ClustersTIP5Pn14.xyz|<nowiki> Energy= | n=14{{Jmol_general|ClustersTIP5Pn14.xyz|<nowiki> Energy= -591.64220 kJ/mol</nowiki>}} || | ||
n=15{{Jmol_general|ClustersTIP5Pn15.xyz|<nowiki> Energy= | n=15{{Jmol_general|ClustersTIP5Pn15.xyz|<nowiki> Energy= -631.89943 kJ/mol</nowiki>}} || | ||
n=16{{Jmol_general|ClustersTIP5Pn16.xyz|<nowiki> Energy= | n=16{{Jmol_general|ClustersTIP5Pn16.xyz|<nowiki> Energy= -685.24070 kJ/mol</nowiki>}} | ||
|- | |||
| | | | ||
n=17{{Jmol_general|ClustersTIP5Pn17.xyz|<nowiki> Energy= | n=17{{Jmol_general|ClustersTIP5Pn17.xyz|<nowiki> Energy= -729.48066 kJ/mol</nowiki>}} || | ||
n=18{{Jmol_general|ClustersTIP5Pn18.xyz|<nowiki> Energy= | n=18{{Jmol_general|ClustersTIP5Pn18.xyz|<nowiki> Energy= -780.32133 kJ/mol</nowiki>}} || | ||
n=19{{Jmol_general|ClustersTIP5Pn19.xyz|<nowiki> Energy= | n=19{{Jmol_general|ClustersTIP5Pn19.xyz|<nowiki> Energy= -833.32901 kJ/mol</nowiki>}} | ||
|} | |} | ||
==Related reading== | ==Related reading== | ||
* [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas " Global minima for water clusters (H2O)n, n | * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas " Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential", Chemical Physics Letters '''415''' pp. 302-307 (2005)] | ||
[[category: water]] | [[category: water]] | ||
[[category: contains Jmol]] | [[category: contains Jmol]] |
Latest revision as of 11:39, 27 October 2009
The following clusters are for the classical TIP5P 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>ClustersTIP5Pn2.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -28.38784 kJ/mol n=3
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn3.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -62.72759 kJ/mol n=4
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn4.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -118.95539 kJ/mol n=5
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn5.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -159.50193 kJ/mol n=6
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn6.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -197.93717 kJ/mol n=7
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn7.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -242.06710 kJ/mol n=8
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn8.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -303.19838 kJ/mol n=9
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn9.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -349.53997 kJ/mol n=10
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn10.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -399.04320 kJ/mol n=11
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn11.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -440.58601 kJ/mol n=12
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn12.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -494.89997 kJ/mol n=13
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn13.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -535.47923 kJ/mol n=14
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn14.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -591.64220 kJ/mol n=15
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn15.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -631.89943 kJ/mol n=16
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn16.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -685.24070 kJ/mol n=17
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn17.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -729.48066 kJ/mol n=18
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn18.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -780.32133 kJ/mol n=19
<jmol>
<jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>ClustersTIP5Pn19.xyz</wikiPageContents> </jmolApplet>
</jmol>Energy= -833.32901 kJ/mol Related reading[edit]