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Molecular-dynamics simulations of water clusters

2000-07-01
Erkoç, Şakir
Guneyler, E
The local minimum geometries and corresponding energy values of water clusters, [(H2O)(n), n = 2-8], have been investigated by using the molecular dynamics simulation method. In the simulations two different potential energy functions of central-force model, CF and CF2, have been used. Particular attention was paid to investigate the effectiveness of these two empirical potential energy functions. CF has been used for n = 2 only, whereas CF2 has been used for n = 2-8. The cage structure of the water clusters appear for n greater than or equal to 6.