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  • Title: Role of nonadditive forces on the structure and properties of liquid water.
    Author: Li J, Zhou Z, Sadus RJ.
    Journal: J Chem Phys; 2007 Oct 21; 127(15):154509. PubMed ID: 17949175.
    Abstract:
    The role of nonadditive interactions on the structure and dielectric properties of water is investigated at different temperatures using molecular dynamics. A new intermolecular potential is developed which contains an ab initio description of two-body additive interactions plus nonadditive contributions from both three-body interactions and polarization. Polarization is the main nonadditive influence, resulting in improved agreement with experiment for the radial distribution function, dielectric constant, and dipole moment. A comparison is also made with other widely used intermolecular potentials. The new potential provides a superior prediction of the dielectric constant and dipole moment. It also predicts the relative contribution of hydrogen bonding better than the SPC/E potential [Berendsen et al., J. Phys. Chem. 91, 6269 (1987)].
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