Water clusters: TIP4P model - Revision history

Carl McBride: /* Related reading */ Added a new publication.

2010-02-04T10:50:36Z

Related reading: Added a new publication.

← Older revision		Revision as of 12:50, 4 February 2010
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	*[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/10.1016/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)]		*[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)]
			*[http://dx.doi.org/10.1021/jp910770y Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)]

	{{numeric}}		{{numeric}}
	[[category: water]]		[[category: water]]
	[[category: contains Jmol]]		[[category: contains Jmol]]

Nice and Tidy: Added an internal link.

2009-10-09T10:51:26Z

Added an internal link.

← Older revision		Revision as of 12:51, 9 October 2009
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	The following clusters are for the classical [[TIP4P \| TIP4P model]] of [[water]] at a [[temperature]] of 0K.		The following [[water clusters \| clusters]] are for the classical [[TIP4P \| TIP4P 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"

Briesta: adding TIP4P structures and energies

2009-09-30T09:13:42Z

adding TIP4P structures and energies

← Older revision		Revision as of 11:13, 30 September 2009
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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= kJ/mol</nowiki>}}		n=13{{Jmol_general\|ClustersTIP4Pn13.xyz\|<nowiki> Energy= -532.97162 kJ/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=14{{Jmol_general\|ClustersTIP4Pn14.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=14{{Jmol_general\|ClustersTIP4Pn14.xyz\|<nowiki> Energy= -582.99227 kJ/mol</nowiki>}} \|\|
	n=15{{Jmol_general\|ClustersTIP4Pn15.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=15{{Jmol_general\|ClustersTIP4Pn15.xyz\|<nowiki> Energy= -628.37352 kJ/mol</nowiki>}} \|\|
	n=16{{Jmol_general\|ClustersTIP4Pn16.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|-		n=16{{Jmol_general\|ClustersTIP4Pn16.xyz\|<nowiki> Energy= -681.19401 kJ/mol</nowiki>}} \|-
	\|		\|
	n=17{{Jmol_general\|ClustersTIP4Pn17.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=17{{Jmol_general\|ClustersTIP4Pn17.xyz\|<nowiki> Energy= -723.80925 kJ/mol</nowiki>}} \|\|
	n=18{{Jmol_general\|ClustersTIP4Pn18.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=18{{Jmol_general\|ClustersTIP4Pn18.xyz\|<nowiki> Energy= -773.23345 kJ/mol</nowiki>}} \|\|
	n=19{{Jmol_general\|ClustersTIP4Pn19.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=19{{Jmol_general\|ClustersTIP4Pn19.xyz\|<nowiki> Energy= -821.03860 kJ/mol</nowiki>}}
	\|}		\|}
	==Related reading==		==Related reading==

Briesta: adding TIP4P structures and energies

2009-09-29T13:58:37Z

adding TIP4P structures and energies

← Older revision		Revision as of 15:58, 29 September 2009
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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= kJ/mol</nowiki>}} \|\|		n=12{{Jmol_general\|ClustersTIP4Pn12.xyz\|<nowiki> Energy= -492.90925 kJ/mol</nowiki>}} \|\|
	n=13{{Jmol_general\|ClustersTIP4Pn13.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=13{{Jmol_general\|ClustersTIP4Pn13.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}
	\|-		\|-

Briesta: ordering code lines

2009-09-29T12:54:36Z

ordering code lines

Briesta: adding more TIP4P energies and structures

2009-09-29T12:52:15Z

adding more TIP4P energies and structures

← Older revision		Revision as of 14:52, 29 September 2009
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	n=5{{Jmol_general\|ClustersTIP4Pn5.xyz\|<nowiki>Energy= -152.10925 kJ/mol</nowiki>}} \|\|		n=5{{Jmol_general\|ClustersTIP4Pn5.xyz\|<nowiki>Energy= -152.10925 kJ/mol</nowiki>}} \|\|
	n=6{{Jmol_general\|ClustersTIP4Pn6.xyz\|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} \|\|		n=6{{Jmol_general\|ClustersTIP4Pn6.xyz\|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} \|\|
	n=7{{Jmol_general\|ClustersTIP4Pn7.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=7{{Jmol_general\|ClustersTIP4Pn7.xyz\|<nowiki> Energy= -243.57287 kJ/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=8{{Jmol_general\|ClustersTIP4Pn8.xyz\|<nowiki>Energy= kJ/mol</nowiki>}} \|\|		n=8{{Jmol_general\|ClustersTIP4Pn8.xyz\|<nowiki>Energy= -305.51893 kJ/mol</nowiki>}} \|\|
	n=9{{Jmol_general\|ClustersTIP4Pn9.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=9{{Jmol_general\|ClustersTIP4Pn9.xyz\|<nowiki> Energy= -344.43587 kJ/mol</nowiki>}} \|\|
	n=10{{Jmol_general\|ClustersTIP4Pn10.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=10{{Jmol_general\|ClustersTIP4Pn10.xyz\|<nowiki> Energy= -391.02344 kJ/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=11{{Jmol_general\|ClustersTIP4Pn11.xyz\|<nowiki>Energy= kJ/mol</nowiki>}} \|\|		n=11{{Jmol_general\|ClustersTIP4Pn11.xyz\|<nowiki>Energy= -431.48994 kJ/mol</nowiki>}} \|\|
	n=12{{Jmol_general\|ClustersTIP4Pn12.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=12{{Jmol_general\|ClustersTIP4Pn12.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|
	n=13{{Jmol_general\|ClustersTIP4Pn13.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=13{{Jmol_general\|ClustersTIP4Pn13.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}

Briesta: adding TIP4P structures and energies

2009-09-29T09:16:07Z

adding TIP4P structures and energies

New page

The following clusters are for the classical [[TIP4P | TIP4P 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].
:{| border="2" cellpadding="5" cellspacing="0"
|-
|
n=2{{Jmol_general|ClustersTIP4Pn2.xyz|<nowiki>Energy= -26.08762 kJ/mol</nowiki>}} ||
n=3{{Jmol_general|ClustersTIP4Pn3.xyz|<nowiki> Energy= -69.99403 kJ/mol</nowiki>}} ||
n=4{{Jmol_general|ClustersTIP4Pn4.xyz|<nowiki> Energy= -116.59062 kJ/mol</nowiki>}}
|-
|
n=5{{Jmol_general|ClustersTIP4Pn5.xyz|<nowiki>Energy= -152.10925 kJ/mol</nowiki>}} ||
n=6{{Jmol_general|ClustersTIP4Pn6.xyz|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} ||
n=7{{Jmol_general|ClustersTIP4Pn7.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|-
|
n=8{{Jmol_general|ClustersTIP4Pn8.xyz|<nowiki>Energy= kJ/mol</nowiki>}} ||
n=9{{Jmol_general|ClustersTIP4Pn9.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=10{{Jmol_general|ClustersTIP4Pn10.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|-
|
n=11{{Jmol_general|ClustersTIP4Pn11.xyz|<nowiki>Energy= kJ/mol</nowiki>}} ||
n=12{{Jmol_general|ClustersTIP4Pn12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=13{{Jmol_general|ClustersTIP4Pn13.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|-
|
n=14{{Jmol_general|ClustersTIP4Pn14.xyz|<nowiki>Energy= kJ/mol</nowiki>}} ||
n=15{{Jmol_general|ClustersTIP4Pn15.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=16{{Jmol_general|ClustersTIP4Pn16.xyz|<nowiki> Energy= kJ/mol</nowiki>}} |-
|
n=17{{Jmol_general|ClustersTIP4Pn17.xyz|<nowiki>Energy= kJ/mol</nowiki>}} ||
n=18{{Jmol_general|ClustersTIP4Pn18.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=19{{Jmol_general|ClustersTIP4Pn19.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|}
==Related reading==
*[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: contains Jmol]]

← Older revision		Revision as of 14:54, 29 September 2009
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	\|-		\|-
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	n=2{{Jmol_general\|ClustersTIP4Pn2.xyz\|<nowiki>Energy= -26.08762 kJ/mol</nowiki>}} \|\|		n=2{{Jmol_general\|ClustersTIP4Pn2.xyz\|<nowiki> Energy= -26.08762 kJ/mol</nowiki>}} \|\|
	n=3{{Jmol_general\|ClustersTIP4Pn3.xyz\|<nowiki> Energy= -69.99403 kJ/mol</nowiki>}} \|\|		n=3{{Jmol_general\|ClustersTIP4Pn3.xyz\|<nowiki> Energy= -69.99403 kJ/mol</nowiki>}} \|\|
	n=4{{Jmol_general\|ClustersTIP4Pn4.xyz\|<nowiki> Energy= -116.59062 kJ/mol</nowiki>}}		n=4{{Jmol_general\|ClustersTIP4Pn4.xyz\|<nowiki> Energy= -116.59062 kJ/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=5{{Jmol_general\|ClustersTIP4Pn5.xyz\|<nowiki>Energy= -152.10925 kJ/mol</nowiki>}} \|\|		n=5{{Jmol_general\|ClustersTIP4Pn5.xyz\|<nowiki> Energy= -152.10925 kJ/mol</nowiki>}} \|\|
	n=6{{Jmol_general\|ClustersTIP4Pn6.xyz\|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} \|\|		n=6{{Jmol_general\|ClustersTIP4Pn6.xyz\|<nowiki> Energy= -197.78092 kJ/mol</nowiki>}} \|\|
	n=7{{Jmol_general\|ClustersTIP4Pn7.xyz\|<nowiki> Energy= -243.57287 kJ/mol</nowiki>}}		n=7{{Jmol_general\|ClustersTIP4Pn7.xyz\|<nowiki> Energy= -243.57287 kJ/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=8{{Jmol_general\|ClustersTIP4Pn8.xyz\|<nowiki>Energy= -305.51893 kJ/mol</nowiki>}} \|\|		n=8{{Jmol_general\|ClustersTIP4Pn8.xyz\|<nowiki> Energy= -305.51893 kJ/mol</nowiki>}} \|\|
	n=9{{Jmol_general\|ClustersTIP4Pn9.xyz\|<nowiki> Energy= -344.43587 kJ/mol</nowiki>}} \|\|		n=9{{Jmol_general\|ClustersTIP4Pn9.xyz\|<nowiki> Energy= -344.43587 kJ/mol</nowiki>}} \|\|
	n=10{{Jmol_general\|ClustersTIP4Pn10.xyz\|<nowiki> Energy= -391.02344 kJ/mol</nowiki>}}		n=10{{Jmol_general\|ClustersTIP4Pn10.xyz\|<nowiki> Energy= -391.02344 kJ/mol</nowiki>}}
	\|-		\|-
	\|		\|
	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= kJ/mol</nowiki>}} \|\|		n=12{{Jmol_general\|ClustersTIP4Pn12.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|
	n=13{{Jmol_general\|ClustersTIP4Pn13.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=13{{Jmol_general\|ClustersTIP4Pn13.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=14{{Jmol_general\|ClustersTIP4Pn14.xyz\|<nowiki>Energy= kJ/mol</nowiki>}} \|\|		n=14{{Jmol_general\|ClustersTIP4Pn14.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|
	n=15{{Jmol_general\|ClustersTIP4Pn15.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=15{{Jmol_general\|ClustersTIP4Pn15.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|
	n=16{{Jmol_general\|ClustersTIP4Pn16.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|-		n=16{{Jmol_general\|ClustersTIP4Pn16.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|-
	\|		\|
	n=17{{Jmol_general\|ClustersTIP4Pn17.xyz\|<nowiki>Energy= kJ/mol</nowiki>}} \|\|		n=17{{Jmol_general\|ClustersTIP4Pn17.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|
	n=18{{Jmol_general\|ClustersTIP4Pn18.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=18{{Jmol_general\|ClustersTIP4Pn18.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|
	n=19{{Jmol_general\|ClustersTIP4Pn19.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=19{{Jmol_general\|ClustersTIP4Pn19.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}