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The effects of charge transfer on the properties of liquid water
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10.1063/1.3589419
/content/aip/journal/jcp/134/18/10.1063/1.3589419
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/18/10.1063/1.3589419

Figures

Image of FIG. 1.
FIG. 1.

The oxygen-oxygen pair correlation function for the TIP4P-DCT and TIP4P-FQ+DCT potentials (dashed lines) and x-ray experimental data (solid line) (see Ref. 86). The correlation function for the TIP4P-DCT model has been shifted by two units.

Image of FIG. 2.
FIG. 2.

Density of (a) TIP4P+DCT (circles), TIP4P/2005 (see Ref. 66), and TIP4P-Ew64 and (b) TIP4P-FQ+DCT (circles and dashed line) and TIP4P-FQ (see Ref. 83) compared to experiment (solid line) (see Ref. 78).

Image of FIG. 3.
FIG. 3.

Probability distribution of the difference in the number of hydrogen bonds a molecule forms as a donor and as an acceptor at three different temperatures, 273 K (dashed line), 298 K (solid line), and 373 K (dotted line) from the TIP4P+DCT potential.

Tables

Generic image for table
Table I.

Parameters for the TIP4P-DCT, TIP4P (see Ref. 85), TIP4P/2005 (see Ref. 66), and TIP4P-Ew (see Ref. 64) models.

Generic image for table
Table II.

Parameters for the TIP4P-FQ+DCT and TIP4P-FQ (see Ref. 47) models.

Generic image for table
Table III.

Properties of selected water models at T = 298 K and P = 1 atm: density, ρ, average potential energy per molecule, E, isothermal compressibility, κ T , coefficient of thermal expansion, α p , constant pressure heat capacity, C p , dielectric constant, ε, and translational diffusion constant, D.

Generic image for table
Table IV.

Average values for the magnitude of the total charge, the dipole moment, and the quadrupole moments of liquid water at a temperature of 298 K and a pressure of 1 atm.

Generic image for table
Table V.

Liquid densities at a pressure of 1 atm, compared to experiment (Ref. 78).

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/content/aip/journal/jcp/134/18/10.1063/1.3589419
2011-05-12
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The effects of charge transfer on the properties of liquid water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/18/10.1063/1.3589419
10.1063/1.3589419
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