TIP4PQ/2005 model of water: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) (New page: The '''TIP4PQ/2005''' model <ref>[http://arxiv.org/abs/0906.3967 Carl McBride, Carlos Vega, Eva G. Noya, Rafael Ramirez, Luis M. Sese "Quantum contributions in the ice phases: the path to ...) |
Carl McBride (talk | contribs) m (Comment on difference with TIP4P/2005 model.) |
||
| Line 2: | Line 2: | ||
<ref>[http://arxiv.org/abs/0906.3967 Carl McBride, Carlos Vega, Eva G. Noya, Rafael Ramirez, Luis M. Sese "Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005", Journal of Chemical Physics (accepted for publication) (arXiv:0906.3967v1)]</ref> | <ref>[http://arxiv.org/abs/0906.3967 Carl McBride, Carlos Vega, Eva G. Noya, Rafael Ramirez, Luis M. Sese "Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005", Journal of Chemical Physics (accepted for publication) (arXiv:0906.3967v1)]</ref> | ||
is a re-parameterisation of the [[TIP4P/2005]] potential for [[Path integral formulation |quantum path integral simulations]] of [[water]], in particular for the [[ice phases]]. | is a re-parameterisation of the [[TIP4P/2005]] potential for [[Path integral formulation |quantum path integral simulations]] of [[water]], in particular for the [[ice phases]]. | ||
TIP4P/2005 is | The difference between the TIP4P/2005 and the TIP4PQ/2005 models is the dipole moment, which increases from 2.305D to 2.38D thanks to the difference in the | ||
charges: TIP4P/2005 q(H) (e) is 0.5564 whereas for the TIP4PQ/2005 model this becomes 0.5764e. | |||
==Parameters== | ==Parameters== | ||
[[Image:Four_site_water_model.png|center|400px]] | [[Image:Four_site_water_model.png|center|400px]] | ||
Revision as of 12:36, 23 June 2009
The TIP4PQ/2005 model [1] is a re-parameterisation of the TIP4P/2005 potential for quantum path integral simulations of water, in particular for the ice phases. The difference between the TIP4P/2005 and the TIP4PQ/2005 models is the dipole moment, which increases from 2.305D to 2.38D thanks to the difference in the charges: TIP4P/2005 q(H) (e) is 0.5564 whereas for the TIP4PQ/2005 model this becomes 0.5764e.
Parameters
| (Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) |
| 0.9572 | 104.52 | 3.1589 | 93.2 | 0 | 0.5764 | -2q(H) | 0.1546 |
References
|
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. |