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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 1
BKCSDE 23(1)
January 20, 2002 

 
Title
Molecular Dynamics Simulations of the OSS2 Model for Water and Oxonium Ion Monomers, and Protonated Water Clusters
Author
Song Hi Lee
Keywords
MD simulation, Optimized calculation, OSS2 potential, Molecular geometries and energetics.
Abstract
The OSS2 (Ojame-Shavitt-Singer 2)[L. Ojame et al., J. Chem. Phys. 109, 5547 (1998)] model for the solvated proton in water is examined for H2O, H3O+ , H5O2+ , H7O3+ , and H9O4+ 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.
Page
107 - 111
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