Water from the Ground Up

Science  02 Mar 2007:
Vol. 315, Issue 5816, pp. 1189c
DOI: 10.1126/science.315.5816.1189c

The simple structure of the water molecule belies the extreme complexity of the interactions responsible for the properties of the bulk liquid. In general, theoretical analysis of liquid water relies on potential energy functions derived at least in part from experimentally measured parameters. Bukowski et al. (p. 1249; see the Perspective by Stone) present a water potential function derived purely from quantum-mechanical interaction forces, with no experimental inputs. Using this function, they calculate the absorption spectrum of the water dimer to high accuracy, and also reproduce the radial distribution functions and thermodynamic properties of the bulk liquid relatively well.

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