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Author Burnham, C. J. ♦ Li, J. ♦ Xantheas, S. S. ♦ Leslie, M.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ MOLECULAR DYNAMICS METHOD ♦ CRYSTAL STRUCTURE ♦ WATER ♦ MOLECULAR CLUSTERS ♦ ICE ♦ PHONONS ♦ LIQUIDS ♦ STRUCTURE FUNCTIONS ♦ VIBRATIONAL STATES ♦ POLARIZABILITY
Abstract We present the parametrization of a new polarizable model for water based on Thole{close_quote}s method [{ital Chem. Phys.} {bold 59}, 341 (1981)] for predicting molecular polarizabilities using smeared charges and dipoles. The potential is parametrized using first principles {ital ab initio} data for the water dimer. Initial benchmarks of the new model include the investigation of the properties of water clusters (n=2{endash}21) and (hexagonal) ice Ih using molecular dynamics simulations. The potential produces energies and nearest-neighbor (H-bonded) oxygen{endash}oxygen distances that agree well with the {ital ab initio} results for the small water clusters. The properties of larger clusters with 9{endash}21 water molecules using predicted structures from Wales {ital et al.} [Chem. Phys. Lett. {bold 286}, 65 (1998)] were also studied in order to identify trends and convergence of structural and electric properties with cluster size. The simulation of ice Ih produces a lattice energy of {minus}65.19 kJ/mol (expt. {minus}58.9 kJ/mol) with an average dipole moment of 2.849 D. The calculated spectrum for the phonon density of states exhibits features that may correspond to the experimentally measured peaks at 28 and 37 meV. The many body contribution to the total energy is found to be close to 31{percent} for both the water clusters and for ice Ih. {copyright} {ital 1999 American Institute of Physics.}
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1999-03-01
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 110
Issue Number 9


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