Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 107, Issue 16, Pages 3914-3920Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp027783q
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We compare apparent global minimum structures of three widely used empirical point-charge models for water. These are SPC/E (Simple Point Charge/Extended), TIP3P (Transferable Intermolecular Potential 3 Point), and TIP4P. We obtain results for (H2O)(N) with N less than or equal to 25. We compute various quantities characterizing the clusters such as the average energy per molecule, the average oxygen-to-oxygen distance, the average hydrogen bond length and number, and the quantity mu(2)/V, where V is an effective cluster volume and mu is the cluster's dipole moment. The quantity mu(2)/V is interesting because it is approximately proportional to the free energy of solvation of a cluster in water. We also compare our genetic algorithm to the basin-hopping Monte Carlo method.
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