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Intermolecular potential and second virial coefficient of the water-nitrogen complex
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10.1063/1.2446843
/content/aip/journal/jcp/126/9/10.1063/1.2446843
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/9/10.1063/1.2446843

Figures

Image of FIG. 1.
FIG. 1.

Coordinate system used for .

Image of FIG. 2.
FIG. 2.

Geometry of the complex in (a) O and (b) H geometries.

Image of FIG. 3.
FIG. 3.

Angular dependence of the distance-optimized potential in the vicinity of the H geometry (, , ), calculated using the SP-AVQZ basis set. Solid line; CCSD(T); dashed line: SIMPER; dotted line: MP2.

Image of FIG. 4.
FIG. 4.

Radial dependence of the potential in the vicinity of the H geometry (, , , ) calculated using the SP-AVQZ basis set. Solid line: CCSD(T); dashed line: SIMPER; dotted line: MP2.

Image of FIG. 5.
FIG. 5.

Angular dependence of the potential in the vicinity of the O geometry (, , ), calculated using the SP-AVQZ basis set. Solid line: CCSD(T); dashed line: SIMPER; dotted line: MP2.

Image of FIG. 6.
FIG. 6.

Radial dependence of the potential in the vicinity of the O configuration (, , , ), calculated using the SP-AVQZ basis set. Solid line: CCSD(T); dashed line: SIMPER; dotted line: MP2.

Image of FIG. 7.
FIG. 7.

The contour plot of the SIMPER potential energy surface calculated using the SP-AVQZ basis set for the case when both molecules are located in the plane. The values at each angular point are distance optimized and the potential is in units of .

Image of FIG. 8.
FIG. 8.

Experimental and theoretically predicted (solid line) second virial coefficients at low temperatures. Shading represents the uncertainty (standard uncertainty with coverage factor of 2) of the theoretical calculation.

Image of FIG. 9.
FIG. 9.

Experimental and theoretically predicted (solid line) second virial coefficients at high temperatures. Shading represents the uncertainty (standard uncertainty with coverage factor of 2) of the theoretical calculation.

Image of FIG. 10.
FIG. 10.

Experimental and theoretically predicted (solid line) . Shading represents the uncertainty (standard uncertainty with coverage factor of 2) of the theoretical calculation.

Tables

Generic image for table
Table I.

Components of the intermolecular potential in the vicinity of the H geometry for the complex, obtained with the SP-AVQZ basis set. The angle is given in degrees and the total potential is distance optimized.

Generic image for table
Table II.

Components of the intermolecular potential in the vicinity of the O geometry, obtained with the SP-AVQZ basis set. The angle is given in degrees and .

Generic image for table
Table III.

Interaction energies for , calculated at different levels of theory, as described in the text, including extrapolation to the complete basis set limit. The selected geometries are planar, with .

Generic image for table
Table IV.

second virial coefficients and their uncertainties derived from experimental data. Temperatures are given in K, and and their uncertainties in .

Generic image for table
Table V.

Values of for derived from vapor-phase enthalpy-of-mixing data. Temperatures are given in K, and and their uncertainties in .

Generic image for table
Table VI.

Parameters for the analytic approximation, Eq. (27), of for the complex. The are in and the are dimensionless.

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/content/aip/journal/jcp/126/9/10.1063/1.2446843
2007-03-06
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Intermolecular potential and second virial coefficient of the water-nitrogen complex
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/9/10.1063/1.2446843
10.1063/1.2446843
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