scholarly journals Determination of Energy Parameters in Lennard-Jones Potentials from Second Virial Coefficients

1972 ◽  
Vol 48 (6) ◽  
pp. 2132-2143 ◽  
Author(s):  
Motohisa Oobatake ◽  
Tatsuo Ooi
Keyword(s):  
Virial Coefficients ◽  
Second Virial Coefficients ◽  
Energy Parameters ◽  
Lennard Jones

On the determination of intermolecular energies by inductive analysis

1942 ◽  
Vol 38 (2) ◽  
pp. 224-230
Author(s):  
William J. C. Orr
Keyword(s):  
Virial Coefficients ◽  
Intermolecular Potential ◽  
Rare Gases ◽  
Second Virial Coefficients ◽  
Classical Expression ◽  
The Individual ◽  
Image Position ◽  
Range Of Values ◽  
Inductive Analysis

For a direct comparison of the individual attractive and repulsive terms of an intermolecular potential determined by the inductive analysis of themodynamic data with the same terms calculated by quantal methods it is desirable to carry out the analyses, in the first approximation, with an intermolecular potential of the form ø(R) = Pe−aR − A1/R6 − A2/R8. For mathematical convenience, in place of the above expression, two potential functions,andare considered, the first being taken to be adequate in the range of values of R between 0 and R0 (the minimum of the potential function) and the second, in the range from R0 to ∞. By dividing the problem in this way it is possible to find substitutions which permit the integration of the classical expression for the second virial coefficients (and other appropriate thermodynamic data) directly in terms of fairly simple series in | ψ0 |, R0, a and r. Finally it is pointed out that for such simple atoms or molecules as the rare gases, oxygen, nitrogen and methane r may be taken as 0·15 throughout, which considerably simplifies the application of the method to the experimental data.

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