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Role of nonadditive forces on the structure and properties of liquid water
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10.1063/1.2786449
/content/aip/journal/jcp/127/15/10.1063/1.2786449
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2786449

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution functions at a temperature of and a density of predicted by the MCYna (—), MCY (----), and SPC/E (⋯∙) intermolecular potentials.

Image of FIG. 2.
FIG. 2.

Radial distribution functions at a temperature of and a density of predicted by the MCYna (—), MCY (----), and SPC/E (⋯∙∙) intermolecular potentials. A comparison is also made with experiment (엯) (Ref. 47).

Image of FIG. 3.
FIG. 3.

Radial distribution functions at a temperature of and a density of predicted by the MCYna (—), MCY (----), and SPC/E (⋯∙) intermolecular potentials.

Image of FIG. 4.
FIG. 4.

Radial distribution functions at a temperature of and a density of predicted by the MCYna (—), MCY (----), and SPC/E (⋯∙) intermolecular potentials.

Image of FIG. 5.
FIG. 5.

Comparison of experimental dielectric constant (엯) (Ref. 59) as a function of temperature with values predicted by the MCYna (●), MCY (∎), SPC/E (▴), and SPC (×) (Ref. 57) potentials and a continuum calculation (∗) (Ref. 60).

Image of FIG. 6.
FIG. 6.

The dipole moment predicted from the MCYna potential at different temperatures.

Tables

Generic image for table
Table I.

Intermolecular parameters used in the MCY and MCYna intermolecular potential. Unless otherwise stated, all values are in atomic units.

Generic image for table
Table II.

Comparison of the first and second oxygen-oxygen coordination numbers predicted for the SPCE, MCY, and MCYna potentials.

Generic image for table
Table III.

Comparison of experiment with the predictions of various intermolecular potentials for the internal energy, dielectric constant, and dipole moment of water at and a density of . Values in brackets represent standard deviations.

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/content/aip/journal/jcp/127/15/10.1063/1.2786449
2007-10-17
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Role of nonadditive forces on the structure and properties of liquid water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2786449
10.1063/1.2786449
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