TIP4PQ/2005 model of water: Difference between revisions
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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 ...) |
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Revision as of 11:44, 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. TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler model.
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 |