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Six-site polarizable model of water based on the classical Drude oscillator
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Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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 .

Image of FIG. 5.
FIG. 5.

Temperature dependence of the liquid density of water at 1 atm. Experimental data from Ref. 107 and TIP5P data from Ref. 9 .


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Table I.

Parameters defining the TIP3P, SWM4-NDP, and SWM6 water models.

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Table II.

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 )

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Table III.

Binding energies (kcal/mol) and structural root mean square deviations (RMSD, in Å) for water clusters (H2O)n = 3-10.

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Table IV.

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.

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Table V.

Accumulated absolute percentage differences (%) between calculated and experimental monomer, dimer, and liquid properties for several water models. a


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Six-site polarizable model of water based on the classical Drude oscillator