Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamics Simulations of the OSS2 Model for Water and Oxonium Ion Monomers, and Protonated Water Clusters

  • Lee, Song-Hi (Department of Chemistry, Kyungsung University)
  • Published : 2002.01.20
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Abstract

The OSS2 (Oj？me-Shavitt-Singer 2)[L. Oj？me et al., J. Chem. Phys. 109, 5547 (1998)] model for the solvated proton in water is examined for $H_2O,\;H_3O^+,\;H_5O_2^+,\;H_7O_3^+,\;and\;H_9O_4^-$ by molecular dynamics (MD) simulations. The equilibrium molecular geometries and energies obtained from MD simulations at 5.0 and 298.15 K agree very well with the optimized calculations.

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