Editing Water clusters: TIP3P model

Jump to navigation Jump to search
Warning: You are not logged in. Your IP address will be publicly visible if you make any edits. If you log in or create an account, your edits will be attributed to your username, along with other benefits.

The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.

Latest revision Your text
Line 1: Line 1:
The following [[water clusters |clusters]] are for the classical [[TIP3P | TIP3P model]] of [[water]] at a [[temperature]] of 0K.
The following clusters are for the [[TIP3P | TIP3P model]] for [[water]]
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"
|-  
|-  
|
|
n=2{{Jmol_general|ClustersTIP3Pn2.xyz|<nowiki>Energy= -27.36312 kJ/mol</nowiki>}} ||   
n=2{{Jmol_general|ClustersTIP3Pn2.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=3{{Jmol_general|ClustersTIP3Pn3.xyz|<nowiki> Energy= -72.96992 kJ/mol</nowiki>}} ||
n=3{{Jmol_general|ClustersTIP3Pn3.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=4{{Jmol_general|ClustersTIP3Pn4.xyz|<nowiki> Energy= -122.56306 kJ/mol</nowiki>}}
n=4{{Jmol_general|ClustersTIP3Pn4.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=5{{Jmol_general|ClustersTIP3Pn5.xyz|<nowiki>Energy= -162.14674 kJ/mol</nowiki>}} ||   
n=5{{Jmol_general|ClustersTIP3Pn5.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=6{{Jmol_general|ClustersTIP3Pn6.xyz|<nowiki> Energy= -199.95305 kJ/mol</nowiki>}} ||
n=6{{Jmol_general|ClustersTIP3Pn6.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=7{{Jmol_general|ClustersTIP3Pn7.xyz|<nowiki> Energy= -242.33200 kJ/mol</nowiki>}}  
n=7{{Jmol_general|ClustersTIP3Pn7.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=8{{Jmol_general|ClustersTIP3Pn8.xyz|<nowiki>Energy= -295.60298 kJ/mol</nowiki>}} ||   
n=8{{Jmol_general|ClustersTIP3Pn8.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=9{{Jmol_general|ClustersTIP3Pn9.xyz|<nowiki> Energy= -341.53969 kJ/mol</nowiki>}} ||
n=9{{Jmol_general|ClustersTIP3Pn9.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=10{{Jmol_general|ClustersTIP3Pn10.xyz|<nowiki> Energy= -386.77459 kJ/mol</nowiki>}}  
n=10{{Jmol_general|ClustersTIP3Pn10.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=11{{Jmol_general|ClustersTIP3Pn11.xyz|<nowiki>Energy= -428.06915 kJ/mol</nowiki>}} ||   
n=11{{Jmol_general|ClustersTIP3Pn11.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=12{{Jmol_general|ClustersTIP3Pn12.xyz|<nowiki> Energy= -478.5136 kJ/mol</nowiki>}} ||
n=12{{Jmol_general|ClustersTIP3Pn12.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=13{{Jmol_general|ClustersTIP3Pn13.xyz|<nowiki> Energy= -523.39906 kJ/mol</nowiki>}}  
n=13{{Jmol_general|ClustersTIP3Pn13.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=14{{Jmol_general|ClustersTIP3Pn14.xyz|<nowiki>Energy= -572.69371 kJ/mol</nowiki>}} ||   
n=14{{Jmol_general|ClustersTIP3Pn14.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=15{{Jmol_general|ClustersTIP3Pn15.xyz|<nowiki> Energy= -619.46926 kJ/mol</nowiki>}} ||
n=15{{Jmol_general|ClustersTIP3Pn15.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=16{{Jmol_general|ClustersTIP3Pn16.xyz|<nowiki> Energy= -664.13765 kJ/mol</nowiki>}} |-  
n=16{{Jmol_general|ClustersTIP3Pn16.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} |-  
|
|
n=17{{Jmol_general|ClustersTIP3Pn17.xyz|<nowiki>Energy= -713.61647 kJ/mol</nowiki>}} ||   
n=17{{Jmol_general|ClustersTIP3Pn17.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=18{{Jmol_general|ClustersTIP3Pn18.xyz|<nowiki> Energy= -764.70985 kJ/mol</nowiki>}} ||
n=18{{Jmol_general|ClustersTIP3Pn18.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=19{{Jmol_general|ClustersTIP3Pn19.xyz|<nowiki> Energy= -810.46733 kJ/mol</nowiki>}}  
n=19{{Jmol_general|ClustersTIP3Pn19.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
|}
|}
==Related reading==
==References==
*[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]]
Please note that all contributions to SklogWiki are considered to be released under the Creative Commons Attribution Non-Commercial Share Alike (see SklogWiki:Copyrights for details). If you do not want your writing to be edited mercilessly and redistributed at will, then do not submit it here.
You are also promising us that you wrote this yourself, or copied it from a public domain or similar free resource. Do not submit copyrighted work without permission!

To edit this page, please answer the question that appears below (more info):

Cancel Editing help (opens in new window)

Templates used on this page:

Retrieved from "http://www.sklogwiki.org/SklogWiki/index.php/Water_clusters:_TIP3P_model"