Quantum chemical tests of water-water potential for interaction site water models.
Accuracy of different simple interaction site water models was tested. Instead of assessing their quality through the calculations of various water physical properties (dipole moment, dielectric constant, phase-equilibria diagrams, etc.) and comparison with experimental values, we calculated water-water potential and compared it with the potential from quantum chemical calculations. Using density functional theory (DFT) water-water potential was calculated for different positions of two water molecules, which was compared with the interaction used in water models. Different simple interaction site water models were then evaluated and assessed. Special emphasis is placed on angle and distance dependence of water-water potential around minima in the potential. Among three-, four-and ﬁve-site electrostatic water models, TIP3P, TIP4P/2005 and TIP5P were found to be the most accurate.
Matej
M
Huš
Tomaž
T
Urbič