Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory

1999 ◽  
Vol 110 (8) ◽  
pp. 3785-3803 ◽  
Author(s):  
Robert Bukowski ◽  
Joanna Sadlej ◽  
Bogumił Jeziorski ◽  
Piotr Jankowski ◽  
Krzysztof Szalewicz ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Perturbation Theory ◽  
Intermolecular Potential

The virial coefficients of the carbon dioxide-ethylene system I. Pure gases

1964 ◽  
Vol 277 (1371) ◽  
pp. 448-467 ◽  
Keyword(s):  
Carbon Dioxide ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Direct Determination ◽  
Expansion Method ◽  
National Physical Laboratory ◽  
Intermolecular Potential ◽  
Gaseous Mixtures ◽  
Physical Laboratory ◽  
The Relationship

This paper describes the first part of an investigation of the thermodynamic properties of gases and gaseous mixtures undertaken a few years ago at the National Physical Laboratory, with the main object of providing data on the relationship between the properties of mixtures and those of the pure constituents. The virial coefficients of carbon dioxide and ethylene have been determined by the series-expansion method over the range —10 to 200 °C, and the representation of the results by several forms of intermolecular potential has been investigated. In the case of ethylene it appears that the second virial coefficient may be represented accurately in terms of a Lennard-Jones 6:12 potential, the parameters of which are determined. In the corresponding representation for carbon dioxide there is a small but systematic discrepancy and evidence is adduced that this may be rectified by the introduction of a quadrupole interaction term on the lines of the theory developed by Pople. The value of the quadrupole moment suggested by this calculation proves to be in fairly close agreement with a recent direct determination. Work on the virial coefficients of mixtures of the two gases will be described in a further paper.

Symmetry‐adapted perturbation theory calculation of the Ar–H2 intermolecular potential energy surface

1993 ◽  
Vol 98 (2) ◽  
pp. 1279-1292 ◽  
Author(s):  
Hayes L. Williams ◽  
Krzysztof Szalewicz ◽  
Bogumil Jeziorski ◽  
Robert Moszynski ◽  
Stanislaw Rybak
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Theory Calculation

Transport properties in mixtures involving carbon dioxide at low and moderate density: test of several intermolecular potential energies and comparison with experiment

2009 ◽  
Vol 45 (11) ◽  
pp. 1453-1466 ◽  
Author(s):  
Jalil Moghadasi ◽  
Fakhri Yousefi ◽  
Mohammad Mehdi Papari ◽  
Mohammad Ali Faghihi ◽  
Ali Asghar Mohsenipour
Keyword(s):  
Carbon Dioxide ◽  
Transport Properties ◽  
Intermolecular Potential ◽  
Moderate Density ◽  
Comparison With Experiment

The statistical mechanics of assemblies of axially symmetric molecules - II. Second virial coefficients

1954 ◽  
Vol 221 (1147) ◽  
pp. 508-516 ◽  
Keyword(s):  
Carbon Dioxide ◽  
General Theory ◽  
Force Field ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Intermolecular Potential ◽  
Crystal Data ◽  
Axially Symmetric ◽  
Second Virial Coefficients

A general theory of the second virial coefficient of axially symmetric molecules is developed, the directional part of the intermolecular field being treated as a perturbationon the central-force part. The method is applicable to any type of intermolecular potential, particular models of directional interaction being obtained by suitable choices of parameters. Simple expressions are given for the second virial coefficient due to several types of directional force. The theory is illustrated by some calculations on the force field of carbon dioxide and its relation to the second virial coefficient and crystal data. These indicate that there is strong quadrupole interaction between carbon dioxide molecules.

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