Water clusters: TIP4P/2005 model: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(Water clusters: TIP4P/2005 model created)
 
m (adding TIP4P/2005 structures and energies)
Line 4: Line 4:
|-  
|-  
|
|
n=2{{Jmol_general|ClustersTIP4P/2005n2.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=2{{Jmol_general|ClustersTIP4P/2005n2.xyz|<nowiki> Energy= -28.70919 kJ/mol</nowiki>}} ||   
n=3{{Jmol_general|ClustersTIP4P/2005n3.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=3{{Jmol_general|ClustersTIP4P/2005n3.xyz|<nowiki> Energy= -76.97527 kJ/mol</nowiki>}} ||
n=4{{Jmol_general|ClustersTIP4P/2005n4.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
n=4{{Jmol_general|ClustersTIP4P/2005n4.xyz|<nowiki> Energy= -128.26187 kJ/mol</nowiki>}}
|-  
|-  
|
|
n=5{{Jmol_general|ClustersTIP4P/2005n5.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=5{{Jmol_general|ClustersTIP4P/2005n5.xyz|<nowiki> Energy= -167.30640 kJ/mol</nowiki>}} ||   
n=6{{Jmol_general|ClustersTIP4P/2005n6.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=6{{Jmol_general|ClustersTIP4P/2005n6.xyz|<nowiki> Energy= -217.98344 kJ/mol</nowiki>}} ||
n=7{{Jmol_general|ClustersTIP4P/2005n7.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=7{{Jmol_general|ClustersTIP4P/2005n7.xyz|<nowiki> Energy= -268.50828 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=8{{Jmol_general|ClustersTIP4P/2005n8.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=8{{Jmol_general|ClustersTIP4P/2005n8.xyz|<nowiki> Energy= -336.82099 kJ/mol</nowiki>}} ||   
n=9{{Jmol_general|ClustersTIP4P/2005n9.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=9{{Jmol_general|ClustersTIP4P/2005n9.xyz|<nowiki> Energy= -379.58274 kJ/mol</nowiki>}} ||
n=10{{Jmol_general|ClustersTIP4P/2005n10.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=10{{Jmol_general|ClustersTIP4P/2005n10.xyz|<nowiki> Energy= -431.00357 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=11{{Jmol_general|ClustersTIP4P/2005n11.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=11{{Jmol_general|ClustersTIP4P/2005n11.xyz|<nowiki> Energy= -475.72719 kJ/mol</nowiki>}} ||   
n=12{{Jmol_general|ClustersTIP4P/2005n12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=12{{Jmol_general|ClustersTIP4P/2005n12.xyz|<nowiki> Energy= -543.64445kJ/mol</nowiki>}} ||
n=13{{Jmol_general|ClustersTIP4P/2005n13.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=13{{Jmol_general|ClustersTIP4P/2005n13.xyz|<nowiki> Energy= -587.80681 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=14{{Jmol_general|ClustersTIP4P/2005n14.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=14{{Jmol_general|ClustersTIP4P/2005n14.xyz|<nowiki> Energy= -642.89755 kJ/mol</nowiki>}} ||   
n=15{{Jmol_general|ClustersTIP4P/2005n15.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=15{{Jmol_general|ClustersTIP4P/2005n15.xyz|<nowiki> Energy= -692.88441 kJ/mol</nowiki>}} ||
n=16{{Jmol_general|ClustersTIP4P/2005n16.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=16{{Jmol_general|ClustersTIP4P/2005n16.xyz|<nowiki> Energy= -751.48215 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=17{{Jmol_general|ClustersTIP4P/2005n17.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||   
n=17{{Jmol_general|ClustersTIP4P/2005n17.xyz|<nowiki> Energy= -798.42361 kJ/mol</nowiki>}} ||   
n=18{{Jmol_general|ClustersTIP4P/2005n18.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=18{{Jmol_general|ClustersTIP4P/2005n18.xyz|<nowiki> Energy= -852.91211 kJ/mol</nowiki>}} ||
n=19{{Jmol_general|ClustersTIP4P/2005n19.xyz|<nowiki> Energy= kJ/mol</nowiki>}}  
n=19{{Jmol_general|ClustersTIP4P/2005n19.xyz|<nowiki> Energy= -905.72903 kJ/mol</nowiki>}}  
|}
|}
==Related reading==
==Related reading==

Revision as of 13:08, 12 November 2009

The following clusters are for the classical TIP4P/2005 model of water at a temperature of 0K. The structures and energies shown here were calculated by 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>ClustersTIP4P/2005n2.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -28.70919 kJ/mol

n=3

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n3.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -76.97527 kJ/mol

n=4

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n4.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -128.26187 kJ/mol

n=5

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n5.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -167.30640 kJ/mol

n=6

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n6.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -217.98344 kJ/mol

n=7

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n7.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -268.50828 kJ/mol

n=8

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n8.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -336.82099 kJ/mol

n=9

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n9.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -379.58274 kJ/mol

n=10

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n10.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -431.00357 kJ/mol

n=11

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n11.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -475.72719 kJ/mol

n=12

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n12.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -543.64445kJ/mol

n=13

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n13.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -587.80681 kJ/mol

n=14

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n14.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -642.89755 kJ/mol

n=15

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n15.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -692.88441 kJ/mol

n=16

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n16.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -751.48215 kJ/mol

n=17

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n17.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -798.42361 kJ/mol

n=18

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n18.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -852.91211 kJ/mol

n=19

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n19.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -905.72903 kJ/mol

Related reading

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.
Retrieved from "http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP4P/2005_model&oldid=9272"