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Hydrogen bonding and induced dipole moments in water: Predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics
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10.1063/1.2355485
/content/aip/journal/jcp/125/14/10.1063/1.2355485
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2355485
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The geometry of the GCPM water molecule.

Image of FIG. 2.
FIG. 2.

Comparing the dipole moment of GCPM and CPMD water simulation and 1.0 and . The GCPM results of 1 and are shown as filled circles and squares, respectively. The CPMD-Bader results at 1 and are shown as filled triangles and diamonds, respectively. The CPMD-WFC results at are shown as crosses. Note that the result by Delle Site et al. (Ref. 14) at ambient conditions is shown as an open square. The (constant) SPC/E value is shown as a horizontal line.

Image of FIG. 3.
FIG. 3.

Distributions of the dipole for water at and temperatures of (a) 300 and (b) . (c) at . The CPMD-Bader results are shown as bars, while the GCPM as smooth curves. The CPMD-WFC results are shown as a dashed line. For reference, the fixed dipole moment of the SPC/E model is shown as a single vertical line.

Image of FIG. 4.
FIG. 4.

Comparing dipole distribution at the 0.32 and at for both GCPM (triangles) and the data from Boero et al. (Ref. 11) (line). The two vertical lines indicate the isolated water molecule value and the SPC/E value .

Image of FIG. 5.
FIG. 5.

GCPM water dipole moment as a function of inverse temperature for several densities, ranging from highest at the top to lowest at the bottom. SPC/E is shown as a solid line at .

Image of FIG. 6.
FIG. 6.

Radial distribution function of GCPM and CPMD at 300 and at . (a) OO, (b) OH, and (c) HH. The GCPM results are shown as solid line and dotted line for 300 and , respectively. The CPMD results are shown as crosses and circles for 300 and , respectively.

Image of FIG. 7.
FIG. 7.

Hydrogen bonding as a function of temperature. GCPM results of 1 and are shown as filled circles and squares, respectively. The CPMD results at 1 and are shown as filled triangles and diamonds, respectively.

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/content/aip/journal/jcp/125/14/10.1063/1.2355485
2006-10-13
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydrogen bonding and induced dipole moments in water: Predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2355485
10.1063/1.2355485
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