A new flexible atomic and polarizable potential for water simulation is validated and applied to the study of small clusters of water molecules: (H2O)n, n=4, 6 and 8. The lowenergy equilibrium structures obtained are in good agreement with ab initio calculations. Vibrational frequencies are calculated by normal-mode analysis and are in semiquantitative agreement with ab initio data. Binding energies and dipole moments are also satisfactorily reproduced, despite the limited number of parameters of the potential.

A flexible atomic and polarizable potential for water. Application to small clusters

LUSSETTI, ENRICO;PASTORE, GIORGIO;SMARGIASSI, Enrico
2008-01-01

Abstract

A new flexible atomic and polarizable potential for water simulation is validated and applied to the study of small clusters of water molecules: (H2O)n, n=4, 6 and 8. The lowenergy equilibrium structures obtained are in good agreement with ab initio calculations. Vibrational frequencies are calculated by normal-mode analysis and are in semiquantitative agreement with ab initio data. Binding energies and dipole moments are also satisfactorily reproduced, despite the limited number of parameters of the potential.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/2298570
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