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Are many-body electronic polarization effects important in liquid water?
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10.1063/1.2710252
/content/aip/journal/jcp/126/12/10.1063/1.2710252
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/12/10.1063/1.2710252

Figures

Image of FIG. 1.
FIG. 1.

Force profiles by the force-matching method as a function of radial distance . Dot lines denote forces at used in the actual simulations. The core radii are 2.43 (4.6), 1.53 (2.9), 1.69 (3.2), 2.28 (4.3), 1.69 (3.2), and 2.43 (a.u.) for O–O, O–H, H–H, O–M, H–M, and M–M, respectively.

Image of FIG. 2.
FIG. 2.

Radial distribution functions for (a) oxygen-oxygen, (b) oxygen-hydrogen, and (c) hydrogen-hydrogen, obtained from the pairwise decomposable FM model (solid), the polarizable TTM2-R model (dash), the non-pol TTM2-R model without any polarization effects (dot-dash), and the modified pairwise decomposable FM model (dot). The and from the TTM2-R and modified FM models are very similar, and the differences are not distinguished on the scale of the plot.

Image of FIG. 3.
FIG. 3.

Distribution of the H–O---O HB angle, , obtained from the pairwise decomposable FM model (solid), the polarizable TTM2-R model (dash), the non-pol TTM2-R model without any polarization effects (dot-dash), and the modified pairwise decomposable FM model (dot).

Image of FIG. 4.
FIG. 4.

Distribution of the O---O---O angle, , as resulting from the pairwise decomposable FM model (solid), the polarizable TTM2-R model (dash), the non-pol TTM2-R model without any polarization effects (dot-dash), and the modified pairwise decomposable FM model (dot).

Image of FIG. 5.
FIG. 5.

Vibrational densities of states for oxygen and hydrogen atoms obtained from the pairwise decomposable FM model (solid), the polarizable TTM2-R model (dash), the non-pol TTM2-R model without any polarization effects (dot-dash), and the modified pairwise decomposable FM model (dot).

Image of FIG. 6.
FIG. 6.

Density profile for the water liquid-vapor interface as resulting from the pairwise decomposable FM model (solid), the polarizable TTM2-R model (dash), the non-pol TTM2-R model without any polarization effects (dot-dash), and the modified pairwise decomposable FM model (dot). The value of corresponds to the center of mass of the slab system.

Image of FIG. 7.
FIG. 7.

Order parameter for orientation of water permanent dipole moment obtained from the pairwise decomposable FM model (solid), the polarizable TTM2-R model (dash), the non-pol TTM2-R model without any polarization effects (dot-dash), and the modified pairwise decomposable FM model (dot). The value of corresponds to the center of mass of the slab system.

Image of FIG. 8.
FIG. 8.

Distribution of the angle between the water permanent dipole moment and the surface normal, , for (a) the pairwise decomposable FM model, (b) the polarizable TTM2-R model, (c) the non-pol TTM2-R model without any polarization effects. The distributions in the three regions are shown for the three models: the vapor side region (dash-dot), the 10–90 region (dash), and the inner region (solid).

Image of FIG. 9.
FIG. 9.

Distribution of the angle between the O–H vector and the surface normal, , for (a) the pairwise decomposable FM model, (b) the polarizable TTM2-R model, and (c) the non-pol TTM2-R model without any polarization effects. The definition of the curves is the same as that in the caption of Fig. 8.

Tables

Generic image for table
Table I.

Properties of liquid water from various models.

Generic image for table
Table II.

Properties of the water liquid-vapor interface from the various models.

Generic image for table
Table III.

Coefficients of of in the truncated Chebyshev series in a.u. A cutoff length of and core distances of 4.6, 2.9, 3.2, 4.3, 3.2, and for O–O, O–H, H–H, O–M, H–M, and M–M must be applied.

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/content/aip/journal/jcp/126/12/10.1063/1.2710252
2007-03-29
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Are many-body electronic polarization effects important in liquid water?
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/12/10.1063/1.2710252
10.1063/1.2710252
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