TIP4PQ T2O model of water

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The TIP4PQ_T2O model [1] is a re-parameterisation of the TIP4PQ/2005 potential for quantum path integral simulations of T2O.

Parameters[edit]

Four site water model.png


r_{\mathrm {OH}} (Å) \angleHOH , deg \sigma (Å) \epsilon/k (K) q(O) (e) q(H) (e) q(M) (e) r_{\mathrm {OM}} (Å)
0.9512 104.52 3.1589 93.2 0 0.5764 -2q(H) 0.1536

Melting point[edit]

The melting point is situated at 263.5 K.

Density maximum[edit]

The TIP4PQ/2005 model has a density maximum in the liquid phase at 291K.

References[edit]

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