Dependence of the calculated quadrupole moments on the LP geometries for a five-site water model with zero charge on the oxygen. The permanent dipole is fixed to be 1.85 D. RMSD of the quadrupole is given by . When the θLOL = 360°, the five-site model is equivalent to a four-site model and the star indicates the value of the SWM4-NDP model.
Geometry of the SWM6 water dimer. The water model is represented by an oxygen atom (red), a Drude oscillator linked to the oxygen (green), two hydrogen atoms (white), M site (blue), and two LP sites (pink). The dimer geometry parameters, the oxygen-oxygen distance, dOO, the donor angle, θD, and the acceptor angle, θA, are shown.
Acceptor-angle (a) and rotational (b) PES scans of the water dimer. Flapping motion PES (a) is related to the angle θA defined by the acceptor water HOH bisector out of the axis through the two oxygen atoms and the rotational PES (b) is related to the rotation of the donor water around the axis through the two oxygen atoms, as shown by the inserted water dimer illustrations.
Radial distribution functions of the oxygen-oxygen (a), oxygen-hydrogen (b), and hydrogen-hydrogen (c) atom pairs. Experimental neutron diffraction data is from Ref. 97 .
Parameters defining the TIP3P, SWM4-NDP, and SWM6 water models.
Properties of the SWM6, TIP3P, and SWM4-NDP water models along with the corresponding experimental data. (Data for additional water models can be found in the supplementary material. 40 )
Binding energies (kcal/mol) and structural root mean square deviations (RMSD, in Å) for water clusters (H2O)n = 3-10.
NMR shielding σH and chemical shift ΔσH (relative to the gas phase) of the water hydrogen atoms calculated for the SWM6, SWM4-NDP, TIP5P-Ew, TIP4P/2005, TIP4P-Ew, and TIP3P water models.
Accumulated absolute percentage differences (%) between calculated and experimental monomer, dimer, and liquid properties for several water models. a
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