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by molecular dynamics (MD)simulations. The equilibrium molecular geometries and energies obtained from MD simulations at 5.0 and298.15 K agree very well with the optimized calculations. Keywords : MD simulation, Optimized calculation, OSS2 potential, Molecular geometries and energetics.IntroductionIn the study the dynamics of H

Molecular Dynamics Simulations of the OSS2 Model for Water and Oxonium Ion Monomers, and Protonated Water Clusters