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

Bulletin of the Korean chemical society

Song Hi Lee¹ 

关键词: MD simulation;    Optimized calculation;    OSS2 potential;    Molecular geometries and energetics.;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown