TIP4PQ/2005 model of water: Difference between revisions

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m (Comment on difference with TIP4P/2005 model.)
m (Added an internal link.)
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<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]].
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  
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.
charges: TIP4P/2005 q(H) (e) is 0.5564 whereas for the TIP4PQ/2005  model this becomes  0.5764e.
==Parameters==
==Parameters==

Revision as of 11:39, 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

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