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With a view to a better understanding of the influence of atomic quantumdelocalisation effects on the phase behaviour of water, path integralsimulations have been undertaken for almost all of the known ice phases usingthe TIP4P/2005 model, in conjunction with the rigid rotor propagator proposedby Muser and Berne [Phys. Rev. Lett. 77, 2638 (1996)]. The quantumcontributions then being known, a new empirical model of water is developed(TIP4PQ/2005) which reproduces, to a good degree, a number of the physicalproperties of the ice phases, for example densities, structure and relativestabilities.

Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005