Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 127, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2786449
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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)]. (C) 2007 American Institute of Physics.
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